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1.
Cerebellum ; 2024 Apr 27.
Artículo en Inglés | MEDLINE | ID: mdl-38676835

RESUMEN

The evolution of the prominent role of the cerebellum in the development of composite tools, and cumulative culture, leading to the rise of Homo sapiens is examined. Following Stout and Hecht's (2017) detailed description of stone-tool making, eight key repetitive involvements of the cerebellum are highlighted. These key cerebellar learning involvements include the following: (1) optimization of cognitive-social control, (2) prediction (3) focus of attention, (4) automaticity of smoothness, appropriateness, and speed of movement and cognition, (5) refined movement and social cognition, (6) learns models of extended practice, (7) learns models of Theory of Mind (ToM) of teachers, (8) is predominant in acquisition of novel behavior and cognition that accrues from the blending of cerebellar models sent to conscious working memory in the cerebral cortex. Within this context, the evolution of generalization and blending of cerebellar internal models toward optimization of social-cognitive learning is described. It is concluded that (1) repetition of movement and social cognition involving the optimization of internal models in the cerebellum during stone-tool making was the key selection factor toward social-cognitive and technological advancement, (2) observational learning during stone-tool making was the basis for both technological and social-cognitive evolution and, through an optimizing positive feedback loop between the cerebellum and cerebral cortex, the development of cumulative culture occurred, and (3) the generalization and blending of cerebellar internal models related to the unconscious forward control of the optimization of imagined future states in working memory was the most important brain adaptation leading to intertwined advances in stone-tool technology, cognitive-social processes behind cumulative culture (including the emergence of language and art) and, thereby, with the rise of Homo sapiens.

2.
Appetite ; 192: 107098, 2024 01 01.
Artículo en Inglés | MEDLINE | ID: mdl-37939730

RESUMEN

Worldwide, obesity is a growing concern. The implicit belief that healthiness and tastiness in food are inversely related (the Unhealthy = Tasty Intuition or UTI) decreases healthy food consumption and increases the risk of obesity. Since also childhood obesity has increased at an alarming rate and a large component of adult obesity is established during childhood, questions about children's own food beliefs and preferences are important. However, methods currently used to assess the UTI are either unvalidated Likert scales or implicit measures that are time intensive and too complex to be used for children. Two studies presented here offer an alternative measurement - the simple visual analogue scale. The findings show that this measure is more effective in predicting dietary quality in adults and the frequency of healthy food consumption in children compared to more traditional measures. This simple and effective tool could be used by academics and health practitioners alike to better understand children's food beliefs at an early age, which is a critical step when addressing the increasing obesity problem.


Asunto(s)
Preferencias Alimentarias , Obesidad Infantil , Niño , Adulto , Humanos , Intuición , Escala Visual Analógica , Obesidad Infantil/diagnóstico
3.
Cogn Emot ; : 1-17, 2024 May 29.
Artículo en Inglés | MEDLINE | ID: mdl-38809812

RESUMEN

Using a prototype approach, we assessed people's lay conceptions of intuition and analysis. Open-ended descriptions of intuition and analysis were generated by participants (Study 1) and resulting exemplars were sorted into features subsequently rated in centrality by independent participants (Study 2). Feature centrality was validated by showing that participants were quicker and more accurate in classifying central (as compared to peripheral) features (Study 3). Centrality ratings suggested a single-factor structure describing analysis but revealed that participants held lay conceptions of intuition as involving two different types of processes: (1) as an automatic, affective, and non-logical processing, and (2) as a holistic processing that can assist in problem-solving. Additional analyses showed that the centrality ratings of intuition's facets were predicted by participants' self-reported intuitive style, suggesting intuition is differently perceived by intuitive and non-intuitive people. We discuss the implications of these results for the study of intuition and analysis.

4.
J Clin Nurs ; 2024 Jul 15.
Artículo en Inglés | MEDLINE | ID: mdl-39010304

RESUMEN

INTRODUCTION: Clinical decision-making is based on objective and subjective criteria, including healthcare workers impressions and feelings. This research examines the perception and implications of a 'bad feeling' experienced by healthcare professionals, focusing on its prevalence and characteristics. METHODS: A cross-sectional paper-based survey was conducted from January to July 2023 at the University Medicine Greifswald and the hospital Sömmerda involving physicians, nurses, medical students and trainees from various specialties. With ethics committee approval, participants were recruited and surveyed at regular clinical events. Data analysis was performed using SPSS® Statistics. The manuscript was written using the Strobe checklist. RESULTS: Out of 250 questionnaires distributed, 217 were valid for analysis after a 94.9% return rate and subsequent exclusions. Sixty-five per cent of respondents experience the 'bad feeling' occasionally to frequently. There was a significant positive correlation between the frequency of 'bad feeling' and work experience. The predominant cause of this feeling was identified as intuition, reported by 79.8% of participants, with 80% finding it often helpful in their clinical judgement. Notably, in 16.1% of cases, the 'bad feeling' escalated in the further clinical course into an actual emergency. Furthermore, 60% of respondents indicated that this feeling occasionally or often serves as an early indicator of a potential, yet unrecognised, emergency in patient care. CONCLUSIONS: This study demonstrates the relevance of clinical experience to decision-making. As an expression of this, there is a correlation between the frequency of a 'bad feeling' and the number of years of experience. It is recommended that the 'bad feeling' be deliberately acknowledged and reinforced as an early warning signal for emergency situations, given its significant implications for patient safety. Future initiatives could include advanced training and research, as well as tools such as pocket maps, to better equip healthcare professionals in responding to this intuition.

5.
Nano Lett ; 23(3): 772-778, 2023 Feb 08.
Artículo en Inglés | MEDLINE | ID: mdl-36662578

RESUMEN

Topological materials present unconventional electronic properties that make them attractive for both basic science and next-generation technological applications. The majority of currently known topological materials have been discovered using methods that involve symmetry-based analysis of the quantum wave function. Here we use machine learning to develop a simple-to-use heuristic chemical rule that diagnoses with a high accuracy whether a material is topological using only its chemical formula. This heuristic rule is based on a notion that we term topogivity, a machine-learned numerical value for each element that loosely captures its tendency to form topological materials. We next implement a high-throughput procedure for discovering topological materials based on the heuristic topogivity-rule prediction followed by ab initio validation. This way, we discover new topological materials that are not diagnosable using symmetry indicators, including several that may be promising for experimental observation.

6.
J Perianesth Nurs ; 2024 Apr 30.
Artículo en Inglés | MEDLINE | ID: mdl-38691073

RESUMEN

PURPOSE: Worry is an intuitive sense that goes beyond logical reasoning and is valuable in situations where patients' conditions are rapidly changing or when objective data may not fully capture the complexity of a patient's situation. Nurse anesthetists' subjective reasons for worry are quite vague as they are valued inconsistently and not accurately expressed. This study aimed to identify factors playing a role in the emergence of worry during anesthesia practice to clarify its concept. DESIGN: Mixed-methods design consisting of quantitative online surveys followed by qualitative focus group interviews including Dutch nurse anesthetists. METHODS: Both quantitative and qualitative thematic analyses were performed, followed by data and methodological triangulation to enhance the validity and credibility of findings and mitigate the presence of bias. FINDINGS: Surveys (N = 102) were analyzed, and 14 nurse anesthetists participated in the focus group interviews. A total of 89% of the survey respondents reported that at least once have had the feeling of worry, of which 92% use worry during clinical anesthesia practice. Worry was mentioned to be a vital element during anesthesia practice that makes it possible to take precautionary actions to change the anesthetic care plan in a changing situation or patient deterioration. CONCLUSIONS: While a clear definition of worry could not be given, it is a valuable element of anesthesia practice as it serves as a catalyst for critical thinking, problem-solving, clinical reasoning, and decision-making. Use of the feeling of worry alongside technological systems to make an informed decision is crucial. Technology has significantly improved the ability of health care providers to detect and respond to patient deterioration promptly, but it is crucial for nurse anesthetists to use their feeling of worry or intuition alongside technological systems and evidence-based practice to ensure quick assessments or judgments based on experience, knowledge, and observations in clinical practice.

7.
Am J Psychoanal ; 84(1): 16-41, 2024 Mar.
Artículo en Inglés | MEDLINE | ID: mdl-38403736

RESUMEN

This paper explores how at-one-ment and twoness interact in the clinical setting. Namely, how the unconscious mode of knowing the other intuitively from the inside, by becoming at-one with them, interacts with the conscious-rational mode of knowing about the other from the outside; how experiencing the other's experience as one's own, rather than like one's own, informs (and is informed by) the common clinical stance of twoness, in which analyst and patient meet as separate persons. Through clinical illustrations, I argue that these are complementary (rather than contradictory) modes of knowing, communicating and being and that, paradoxically, twoness is essential for the emergence of at-one-ment, even though the latter is inadvertent.

8.
Stud Hist Philos Sci ; 105: 158-164, 2024 Jun.
Artículo en Inglés | MEDLINE | ID: mdl-38788568

RESUMEN

This article examines how deduction preserves certainty and how much certainty it can preserve according to Descartes's Rules for the Direction of the Mind. I argue that the certainty of a deduction is a matter of four conditions for Descartes. First, certainty depends on whether the conjunction of simple propositions is composed with necessity or contingency. Second, a deduction approaches the certainty of an intuition depending on how many "acts of conceiving" it requires and-third-the complexity or difficulty of the acts of thinking, which is determined by the content of the thoughts and on external factors. Fourth, certainty depends on the intellectual aptitude of the person using the deduction. A deduction lacks certainty when it relies on memory such that it is not apprehended with immediacy. However, the mental capacity and speed of a mind can be increased by training the special mental faculties of perspicacity and discernment. Increasing one's intellectual aptitude allows for more steps of a deduction to be inferred in fewer acts of conceiving, thereby helping preserve the certainty of a deduction.


Asunto(s)
Pensamiento , Filosofía/historia , Incertidumbre , Historia del Siglo XX , Intuición , Humanos
9.
Dev Sci ; 26(4): e13344, 2023 07.
Artículo en Inglés | MEDLINE | ID: mdl-36399363

RESUMEN

There is mounting empirical evidence to suggest that adults are intuitively cooperative. When presented with a cooperative dilemma between self-maximizing and benefitting the common good, decisions made quickly are more likely to be cooperative, whereas slow decisions tend to favor self-interest. To investigate the ontogenetic origins of intuitive cooperation, we examined the development of intuitive cooperation in middle childhood. We presented 150 children (7-12 years of age) with an online child-friendly public goods game where participants had a choice between giving two resources to themselves or four to their group. Participants were assigned to one of three decision time conditions; speeded, neutral, or delayed. We found that when decisions were speeded, children were more likely to cooperate compared to when decisions were unconstrained or delayed. Furthermore, children's intuitive choices only favored cooperation if they believed their peers were also cooperative. This pattern of findings held across the age range included in this study. Our findings suggest that in middle and late childhood, children are intuitively cooperative when making decisions to benefit the common good. HIGHLIGHTS: Time pressure increases children's cooperation in a public goods game, compared to when decisions are delayed or unconstrained. Between 7 and 12 years of age children engage in costly cooperation most of the time regardless of decision time. When children believe others are generally cooperative, their intuition is to cooperate. From middle to late childhood, intuitive decisions favor costly cooperation towards the common good.


Asunto(s)
Conducta Cooperativa , Toma de Decisiones , Niño , Adulto , Humanos , Intuición
10.
J Clin Psychol ; 79(5): 1398-1419, 2023 05.
Artículo en Inglés | MEDLINE | ID: mdl-36693351

RESUMEN

OBJECTIVES: The current research explored the interplay between intuition, meaning in life, and psychopathology. Specifically, we investigated whether experiential and reflective components of meaning in life are associated with depressive symptoms and personality pathology, whether intuition is related to the experience of meaning, and whether psychopathology has disruptive effects on intuition as well as on the link between intuition and the experience of meaning. METHODS: We tested our preregistered hypotheses in two independent studies. In Study 1, N = 448 participants completed self-report instruments assessing the experiential and the reflective dimensions of meaning in life, depressive symptoms, and impairments in personality functioning. Intuition was operationalized as the ability to intuitively detect semantic coherence in an experimental task. Additionally, self-reported confidence in intuition was assessed. In Study 2, we aimed to replicate our findings and hypotheses that emerged from Study 1 with a new sample of N = 1189 participants. RESULTS: In both studies, participants with more depressive symptoms or higher levels of personality pathology experienced life as less meaningful but reflected significantly more about meaning in life. The intuitive ability to discriminate between coherence and incoherence in the experimental task was neither related to the experience of meaning in life nor to psychopathology, but more confidence in intuition was associated with experiencing life as more meaningful and with less psychopathological symptoms. It was tentatively supported that the association between meaning in life and intuition was moderated by psychopathology. CONCLUSION: The findings are discussed in terms of their clinical implications and regarding the cognitive-affective processes potentially underlying people's experience of life being meaningful.


Asunto(s)
Depresión , Intuición , Humanos , Cognición , Personalidad , Trastornos de la Personalidad
11.
Behav Res Methods ; 55(7): 3679-3698, 2023 10.
Artículo en Inglés | MEDLINE | ID: mdl-36253601

RESUMEN

Experiments comparing intuitive and reflective decisions provide insights into the cognitive foundations of human behavior. However, the relative strengths and weaknesses of the frequently used experimental techniques for activating intuition and reflection remain unknown. In a large-scale preregistered online experiment (N = 3667), we compared the effects of eight reflection, six intuition, and two within-subjects manipulations on actual and self-reported measures of cognitive performance. Compared to the overall control, the long debiasing training was the most effective technique for increasing actual reflection scores, and the emotion induction was the most effective technique for increasing actual intuition scores. In contrast, the reason and the intuition recall, the reason induction, and the brief time delay conditions failed to achieve the intended effects. We recommend using the debiasing training, the decision justification, or the monetary incentives technique to activate reflection, and the emotion induction, the cognitive load, or the time pressure technique to activate intuition.


Asunto(s)
Emociones , Intuición , Humanos , Motivación , Proyectos de Investigación , Autoinforme
12.
Am J Psychoanal ; 83(4): 547-565, 2023 Dec.
Artículo en Inglés | MEDLINE | ID: mdl-37957295

RESUMEN

This paper explores how the allure of magical thinking and groupthink contrasts with intuition of emotional truth. Since truth can terrify, the author suggests that a longer learning curve is needed to apprehend what Bion (1970a) called the "evolving O" of the analytic session. Traumatized patients are described as dream weavers who spin webs of partial truths and lies around their true selves. For the analyst, untangling these webs involves what Bion (1970b) calls an "act of faith." Clinical material is presented to show how groupthink and other concretions of thought can, under favorable circumstances, be transformed on the wings of psychic truth. Alternatively, uncontained violent emotions can become calcified, creating a carapace over the chrysalis of the patient's true self. The author concludes that the analyst's desire for a particular treatment outcome can unwittingly lead to the formation of an adhesive web where healthy analytic culture becomes a cult. Paradoxically, it is only when there is equal attention to emotional truth and lies that a trajectory of growth is likely to evolve.


Asunto(s)
Alcadienos , Terapia Psicoanalítica , Humanos , Teoría Psicoanalítica , Emociones
13.
Stud Hist Philos Sci ; 100: 32-38, 2023 08.
Artículo en Inglés | MEDLINE | ID: mdl-37315425

RESUMEN

Like any science marked by high uncertainty, climate science is characterized by a widespread use of expert judgment. In this paper, we first show that, in climate science, expert judgment is used to overcome uncertainty, thus playing a crucial role in the domain and even at times supplanting models. One is left to wonder to what extent it is legitimate to assign expert judgment such a status as an epistemic superiority in the climate context, especially as the production of expert judgment is particularly opaque. To begin answering this question, we highlight the key components of expert judgment. We then argue that the justification for the status and use of expert judgment depends on the competence and the individual subjective features of the expert producing the judgment since expert judgment involves not only the expert's theoretical knowledge and tacit knowledge, but also their intuition and values. This goes against the objective ideal in science and the criteria from social epistemology which largely attempt to remove subjectivity from expertise.


Asunto(s)
Intuición , Juicio , Incertidumbre , Conocimiento
14.
J Gen Intern Med ; 37(15): 3823-3831, 2022 11.
Artículo en Inglés | MEDLINE | ID: mdl-35088202

RESUMEN

BACKGROUND: General practitioners (GPs) have recognized the presence of gut feelings in their diagnostic process. However, little is known about the frequency or determinants of gut feelings or the diagnostic value of gut feelings for cancer and other serious diseases. OBJECTIVE: To assess the prevalence of gut feelings in general practice, examine their determinants and impact on patient management, and measure their diagnostic value for cancer and other serious diseases. DESIGN: This prospective observational study was performed using the Gut Feelings Questionnaire (GFQ). PARTICIPANTS: Participants included 155 GPs and 1487 of their patients, from four Spanish provinces. MAIN MEASURES: Sociodemographic data from patients and GPs; the reasoning style of GPs; the characteristics of the consultation; the presence and kind of gut feeling; the patient's subsequent contacts with the health system; and new cancer and serious disease diagnoses reported at 2 and 6 months post-consultation. KEY RESULTS: GPs experienced a gut feeling during 97% of the consultations: a sense of reassurance in 75% of consultations and a sense of alarm in 22% of consultations. A sense of alarm was felt at higher frequency given an older patient, the presence of at least one cancer-associated symptom, or a non-urban setting. GPs took diagnostic action more frequently after a sense of alarm. After 2 months, the sense of alarm had a sensitivity of 59% for cancer and other serious diseases (95% CI 47-71), a specificity of 79% (95% CI 77-82), a positive predictive value of 12% (95% CI 9-16), and a negative predictive value of 98% (95% CI 86-98). CONCLUSIONS: Gut feelings are consistently present in primary care medicine, and they play a substantial role in a GP's clinical reasoning and timely diagnosis of serious disease. The sense of alarm must be taken seriously and used to support diagnostic evaluation in patients with a new reason for encounter.


Asunto(s)
Medicina General , Médicos Generales , Neoplasias , Humanos , Prevalencia , Medicina Familiar y Comunitaria , Neoplasias/diagnóstico , Neoplasias/epidemiología , Derivación y Consulta
15.
Med Teach ; 44(2): 196-205, 2022 Feb.
Artículo en Inglés | MEDLINE | ID: mdl-34634990

RESUMEN

PURPOSE: Clinical supervisors acknowledge that they sometimes allow trainees to fail for educational purposes. What remains unknown is how supervisors decide whether to allow failure in a specific instance. Given the high stakes nature of these decisions, such knowledge is necessary to inform conversations about this educationally powerful and clinically delicate phenomenon. MATERIALS AND METHODS: 19 supervisors participated in semi-structured interviews to explore how they view their decision to allow failure in clinical training. Following constructivist grounded theory methodology, the iteratively collected data and analysis were informed by theoretical sampling. RESULTS: Recalling instances when they considered allowing residents to fail for educational purposes, supervisors characterized these as intuitive, in-the-moment decisions. In their post hoc reflections, they could articulate four factors that they believed influenced these decisions: patient, supervisor, trainee, and environmental factors. While patient factors were reported as primary, the factors appear to interact in dynamic and nonlinear ways, such that supervisory decisions about allowing failure may not be predictable from one situation to the next. CONCLUSIONS: Clinical supervisors make many decisions in the moment, and allowing resident failure appears to be one of them. Upon reflection, supervisors understand their decisions to be shaped by recurring factors in the clinical training environment. The complex interplay among these factors renders predicting such decisions difficult, if not impossible. However, having a language for these dynamic factors can support clinical educators to have meaningful discussions about this high-stakes educational strategy.


Asunto(s)
Internado y Residencia , Competencia Clínica , Comunicación , Humanos
16.
Subst Use Misuse ; 57(10): 1563-1571, 2022.
Artículo en Inglés | MEDLINE | ID: mdl-35819091

RESUMEN

Objective: Substance use disorder (SUD) is a major public health crisis, with increased overdose deaths in the past decade. This has coincided with a tremendous amount of research on those who misuse substances. However, extensive research on SUD vulnerability characteristics such as impulsivity may be complemented by research on theoretically relevant aspects of cognition. The Cognitive Reflection Test (CRT) was designed to measure a person's ability to subdue quick, intuitive decisions to reflect or deliberate. To some decision making theorists, this measure may help explain why some people are better able to inhibit "gut reactions" than others. Methods: We recruited 140 veterans from a Veterans Affairs medical center; 91 of whom were receiving SUD treatment. Participants completed the CRT and a measure of trait impulsivity (the UPPS-P). We ran planned ANCOVAs assessing differences in the number of correct answers on the CRT and the proportion of errors that were intuitive. Results: Participants who were receiving treatment gave significantly fewer correct, reflective answers on the CRT compared to controls. However, there were no significant differences in the proportion of errors that were due to intuitive responses. These findings did not change when controlling for age and/or trait impulsivity. Conclusion: Those suffering from SUD may exhibit cognitive deficits that do not stem from intuitive thinking. These deficits may, in turn, exacerbate issues arising from elevated impulsivity. Additional research which better incorporates decision making theory may be invaluable in providing clinically-relevant results and positive public health outcomes.


Asunto(s)
Trastornos Relacionados con Sustancias , Veteranos , Cognición , Humanos , Conducta Impulsiva , Pruebas Neuropsicológicas , Trastornos Relacionados con Sustancias/psicología , Trastornos Relacionados con Sustancias/terapia
17.
Behav Brain Sci ; 46: e111, 2022 09 02.
Artículo en Inglés | MEDLINE | ID: mdl-36052534

RESUMEN

Human reasoning is often conceived as an interplay between a more intuitive and deliberate thought process. In the last 50 years, influential fast-and-slow dual-process models that capitalize on this distinction have been used to account for numerous phenomena - from logical reasoning biases, over prosocial behavior, to moral decision making. The present paper clarifies that despite the popularity, critical assumptions are poorly conceived. My critique focuses on two interconnected foundational issues: the exclusivity and switch feature. The exclusivity feature refers to the tendency to conceive intuition and deliberation as generating unique responses such that one type of response is assumed to be beyond the capability of the fast-intuitive processing mode. I review the empirical evidence in key fields and show that there is no solid ground for such exclusivity. The switch feature concerns the mechanism by which a reasoner can decide to shift between more intuitive and deliberate processing. I present an overview of leading switch accounts and show that they are conceptually problematic - precisely because they presuppose exclusivity. I build on these insights to sketch the groundwork for a more viable dual-process architecture and illustrate how it can set a new research agenda to advance the field in the coming years.


Asunto(s)
Intuición , Solución de Problemas , Humanos , Intuición/fisiología , Creatividad , Principios Morales
18.
Australas Psychiatry ; 30(2): 266-268, 2022 04.
Artículo en Inglés | MEDLINE | ID: mdl-34748710

RESUMEN

OBJECTIVE: To explore the theme identified by Bagster et al.1 in their selective psychiatric literature review that formulation can appear daunting. CONCLUSION: Formulation is understandably daunting, even though it occurs in all human encounters. The plural nature of mental symptoms is such that anxiety-provoking intuitive judgement is required at all points in both the process and explication of formulation, a type of instinctive guessing. There are no rules for this, because the laws of vertical integration of systems are not established. Guidelines are more appropriate than 'instructions'. Much of the wider mental health and clinical reasoning literature addresses intuitive judgement, but the current psychiatric literature tends to focus on pattern recognition as a deliberative cognitive act of Type 2 processes. Arguably this reductionism adds to the dauntingness. Anxiety detected about the intuitive judgement involved can be addressed in supervision, taking into account the psychological mindedness of the trainee.


Asunto(s)
Trastornos Mentales , Humanos , Trastornos Mentales/diagnóstico
19.
Med Health Care Philos ; 25(3): 361-369, 2022 Sep.
Artículo en Inglés | MEDLINE | ID: mdl-35445916

RESUMEN

Intuition is frequently used in medicine. Along with the use of existing medical rules, there is a separate channel that physicians rely on when making decisions: their intuition. To cope with the epistemic problem of using intuition, I use some clues from Wittgenstein's philosophy to illuminate the decision-making process in medicine. First, I point to a connection between intuition as functioning in medicine and Wittgenstein's notions of "seeing as" or noticing "aspects". Secondly, I use Wittgenstein notion of empirical regularities hardened into rules to suggest that there are two stages that should be addressed in the analysis of medical practice: the first concerns the accumulation of cases and the second pertains to the setting a rule based on these cases. I argue further that the medical context is exceptional in that the two stages are intertwined and, and explain the consequences of this fact for the physician's work. Finally, inspired by Wittgenstein's rule-following conundrum, I argue that medicine is particularly prone to difficulties in applying a general rule to a specific case represented by an individual patient. Recourse to intuition is reflects the physicians' efforts to bridge this gap.


Asunto(s)
Intuición , Filosofía , Toma de Decisiones , Humanos
20.
Chemphyschem ; 22(8): 775-787, 2021 Apr 19.
Artículo en Inglés | MEDLINE | ID: mdl-33497008

RESUMEN

Steric hindrance (SH) plays a central role in the modern chemical narrative, lying at the core of chemical intuition. As it however happens with many successful chemical concepts, SH lacks an underlying physically sound root, and multiple mutually inconsistent approximations have been devised to relate this fuzzy concept to computationally derivable descriptors. We here argue that being SH related to spatial as well as energetic features of interacting systems, SH can be properly handled if we chose a real space energetic stance like the Interacting Quantum Atoms (IQA) approach. Drawing on previous work by Popelier and coworkers (ChemistryOpen 8, 560, 2019) we build an energetic estimator of SH, referred to as EST . We show that the rise in the self-energy of a fragment that accompanies steric congestion is a faithful proxy for the chemist's SH concept if we remove the effect of charge transfer. This can be done rigorously, and the EST here defined provides correct sterics even for hydrogen atoms, where the plain use of deformation energies leads to non-chemical results. The applicability of EST is validated in several chemical scenarios, going from atomic compressions to archetypal SN2 reactions. EST is shown to be a robust steric hindrance descriptor.

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