Trayectorias diagnósticas de los trastornos mentales en 10 años de seguimiento de una cohorte de niños y adolescentes / Diagnostic trajectories of mental disorders in a 10-year follow-up cohort of children and adolescents

Los trastornos psiquiátricos en la infancia y adolescencia pueden persistir, cambiar, remitir o aumentar en la edad adulta. Este estudio explora la estabilidad y las trayectorias diagnósticas de 311 niños y adolescentes entre 3 y 17 años hasta la edad adulta. Se encuentra que la estabilidad diagnóstica varía en función de la enfermedad. Los cambios de diagnóstico son más frecuentes en el trastorno de conducta y los trastornos afectivos, mientras que la mayor estabilidad diagnóstica se da en las dificultades del aprendizaje, trastorno de déficit de atención con hiperactividad y trastornos del espectro autista. La remisión completa es más frecuente en los trastornos de ansiedad. Los diagnósticos psiquiátricos tienen implicaciones sociales, emocionales y prácticas. Es necesario adaptar los recursos de salud mental a las necesidades de cada grupo de edad. (AU)

Psychiatric disorders in childhood and adolescence may persist, change, remit or increase in adulthood. This study explores the diagnostic stability and trajectories of 311 children and adolescents aged 3-17 years into adulthood. Diagnostic stability is found to vary according to pathology. Diagnostic changes are more frequent in conduct disorder and affective disorders, while the highest diagnostic stability was found in learning difficulties, attention deficit learning disabilities, attention deficit hyperactivity disorder and autism spectrum disorders. Complete remission is more frequent in anxiety disorders. Psychiatric diagnoses have social, emotional and practical implications. Mental health resources need to be adapted to the needs of each age group. (AU)

A Simple Manganese(I) Catalyst for the Efficient and Selective Hydrophosphination of Olefins with PH3, Primary, and Secondary Phosphanes.

A tridentate ligand L with a P,NH,N donor motif was synthesized in few steps from commercially available precursors. Upon reaction with [MnBr(CO)5], an octahedral 18-electron complex [Mn(CO)3(L)]Br (1) is obtained in which L adopts a facial arrangement. After deprotonation of the NH group in the cationic complex unit, a neutral Mn(I) amido complex [Mn(CO)2(L-H)] (2) is formed under loss of CO. Rearrangement of L-H leads to a trigonal bipyramidal structure in which the P and N donor centers are in trans position. Further deprotonation of 2 results in a dep-blue anionic complex fragment [Mn(CO)2(L-2H)]- (3). DFT calculations and a QTAIM analysis show that the amido complex 2 contains a Mn-N bond with partial double bond character and 3 an aromatic MnN2C2 ring. The anion [Mn(CO)2(L-2H)]- reacts with Ph2PH to give a phosphido complex, which serves as phosphide transfer reagent to activated olefins. But the catalytic activity is low. However, the neutral amido complex 2 is an excellent catalyst and with loadings as low as 0.04 mol %, turn over frequencies of >40'000 h-1 can be achieved. Furthermore, secondary and primary alkyl phosphines as well as PH3 can be added in a catalytic hydrophosphination reaction to a wide range of activated olefins such as α,ß-unsaturated aldehydes, ketones, esters, and nitriles. But also, vinyl pyridine and some styrene derivatives are converted into the corresponding phosphanes.

Diagnostic trajectories of mental disorders in children and adolescents: a cohort study.

Mental disorders in children and adolescents may follow different trajectories, such as remission, change of diagnosis, or addition of two or more comorbid diagnoses, showing a heterotypic pattern. This study aims to describe the main diagnostic trajectories across a broad range of mental disorder diagnostic categories, from childhood to adolescence and from adolescence to young adulthood in a clinical population. A prospective study was conducted among a clinical sample of children and adolescents who were aged 3-17 years at the face-to-face baseline interview. Electronic health records of these participants were reviewed 10 years later. The diagnostic stability over time was examined using the kappa coefficient, and factors associated with stability were explored using simple logistic regression. The study included a sample of 691 participants. The kappa coefficient for diagnostic stability across all diagnoses was 0.574 for the transition from childhood to adulthood, 0.614 from childhood to adolescence, and 0.733 from adolescence to adulthood. Neurodevelopmental diagnoses had the highest stability. Factors associated with higher diagnostic stability included family history of mental disorders, receiving psychopharmacological treatment, and symptom severity at baseline. We found a variable diagnostic stability across different diagnoses and age categories. The different life transitions represent complex periods that should not be overlooked from a clinical standpoint. An appropriate transition from child and adolescent mental health services to adult mental health services may have a positive impact on children and adolescents with mental disorders.

Suicidal thoughts and burnout among physicians during the first wave of the COVID-19 pandemic in Spain.

BACKGROUND: The exact mechanisms through which the impact of the SARS-CoV-2 pandemic could influence the prevalence of suicidal thoughts are not yet known, both in the general population and in health workers. The objectives of the present study are to determine the prevalence of suicidal thoughts in the physician population and to detect sociodemographic and clinical variables associated with presenting suicidal thoughts during the first wave of COVID-19. METHODS: Cross-sectional observational study via an online survey distributed in Spain in June 2020 via 52 Official Medical Associations. The sample is made up of all practicing and registered physicians in Spain (3,140 of the 270,235 registered physicians in Spain). An online questionnaire which included sociodemographic, professional and work variables, variables related to the pandemic, work data in relation to COVID-19 and clinical variables (medical-psychiatric history and previous suicidal behaviour) was distributed. RESULTS: In our sample, the prevalence of serious suicidal thoughts was 6.31% and up to 17.32% of the subjects reported thoughts about killing themselves during the pandemic. Being female (Exp (B)= 1.989, p=0.001), presence of previous suicide attempts (Exp(B)= 6.127, p=<0.001), taking a psychotropic drug (Exp(B)= 2.470, p=<0.001) and working in a different area during the pandemic (Exp(B)= 1.751, p= 0.037) were associated with a higher risk of suicidal ideation. Cohabiting was a protective factor in the development of suicidal ideation although not in all our measures (Exp(B)=0.940, p=0.850 Vs Exp (B)= 0.620, p=0.018). LIMITATIONS: The main limitation of this study is its cross-sectional nature, which prevents establishing a causal relationship. As a strength, it stands out that it is a large sample of the population studied and in a particularly complex context of the pandemic. CONCLUSIONS: Suicidal thoughts among the Spanish registered physician population during the pandemic is high and mainly associated with socio-demographic factors, clinical mental health variables, and aspects of job satisfaction.

Predictors of mental health service utilization as adolescents with attention deficit hyperactivity disorder transition into adulthood.

BACKGROUND: Attention deficit hyperactivity disorder (ADHD) symptoms may persist into adulthood and are likely to cause great problems in young adults. To date, few studies have explored the characteristics of patients diagnosed with ADHD that might influence the utilization of adult mental health services (AMHS). We aimed to examine and identify predictive symptoms of AMHS. METHODS: We analysed data from 114 participants diagnosed with ADHD from a cohort of adolescents recruited at the age of 12-17 years, who, at the time of data analysis, were over 18 years old. RESULTS: Among AMHS users, hyperactivity/impulsivity measures were significantly more severe (t = 2.668, df = 112, p < .001), ADHD combined subtype diagnosis (χ2  = 4.66, df = 1, p = .031) was more frequent and dysregulation profile in the SDQ-P was also significantly higher (t = -2.497, df = 109, p = .014). However, the dysregulation profile did not remain statistically significant after controlling for type of AMHS contact. CONCLUSIONS: Our findings suggest that adolescents with ADHD are more likely continue their care under AMHS if they present more severe symptoms of hyperactivity/impulsivity and emotional dysregulation. The better characterization of the patient profile will help clinicians to early identify groups at-risk and to tailor interventions and prevention strategies.

Bis(imidazolium)-1,3-diphosphete-diide: A Building Block for FeC2 P2 Complexes and Clusters.

Reaction of the 6π-electron aromatic four-membered heterocycle (IPr)2 C2 P2 (1) (IPr=1,3-bis(2,6-diisopropylphenyl)-1,3-dihydro-2H-imidazol-2-ylidene) with [Fe2 CO9 ] gives the neutral iron tricarbonyl complex [Fe(CO)3 -η3 -{(IPr)2 C2 P2 }] (2). Oxidation with two equivalents of the ferrocenium salt, [Fe(Cp)2 ](BArF24 ), affords the dicationic tricarbonyl complex [Fe(CO)3 -η4 -{(IPr)2 C2 P2 }](BArF24 )2 (4). The one-electron oxidation proceeds under concomitant loss of one CO ligand to give the paramagnetic dicarbonyl radical cation complex [Fe(CO)2 -η4 -{(IPr)2 C2 P2 }](BArF24 ) (5). Reduction of 5 allows the preparation of the neutral dicarbonyl complex [Fe(CO)2 -η4 -{(IPr)2 C2 P2 }] (6). An analysis by various spectroscopic techniques (57 Fe Mössbauer, EPR) combined with DFT calculations gives insight into differences of the electronic structure within the members of this unique series of iron carbonyl complexes, which can be either described as electron precise or Wade-Mingos clusters.

Remarkable stability of a molecular ruthenium complex in PEM water electrolysis.

The dinuclear Ru diazadiene olefin complex, [Ru2(OTf)(µ-H)(Me2dad)(dbcot)2], is an active catalyst for hydrogen evolution in a Polymer Exchange Membrane (PEM) water electrolyser. When supported on high surface area carbon black and at 80 °C, [Ru2(OTf)(µ-H)(Me2dad)(dbcot)2]@C evolves hydrogen at the cathode of a PEM electrolysis cell (400 mA cm-2, 1.9 V). A remarkable turn over frequency (TOF) of 7800 molH2 molcatalyst -1 h-1 is maintained over 7 days of operation. A series of model reactions in homogeneous media and in electrochemical half cells, combined with DFT calculations, are used to rationalize the hydrogen evolution mechanism promoted by [Ru2(OTf)(µ-H)(Me2dad)(dbcot)2].

Reduction of Nitrogen Oxides by Hydrogen with Rhodium(I)-Platinum(II) Olefin Complexes as Catalysts.

The nitrogen oxides NO2 , NO, and N2 O are among the most potent air pollutants of the 21st century. A bimetallic RhI -PtII complex containing an especially designed multidentate phosphine olefin ligand is capable of catalytically detoxifying these nitrogen oxides in the presence of hydrogen to form water and dinitrogen as benign products. The catalytic reactions were performed at room temperature and low pressures (3-4 bar for combined nitrogen oxides and hydrogen gases). A turnover number (TON) of 587 for the reduction of nitrous oxide (N2 O) to water and N2 was recorded, making these RhI -PtII complexes the best homogeneous catalysts for this reaction to date. Lower TONs were achieved in the conversion of nitric oxide (NO, TON=38) or nitrogen dioxide (NO2 , TON of 8). These unprecedented homogeneously catalyzed hydrogenation reactions of NOx were investigated by a combination of multinuclear NMR techniques and DFT calculations, which provide insight into a possible reaction mechanism. The hydrogenation of NO2 proceeds stepwise, to first give NO and H2 O, followed by the generation of N2 O and H2 O, which is then further converted to N2 and H2 O. The nitrogen-nitrogen bond-forming step takes place in the conversion from NO to N2 O and involves reductive dimerization of NO at a rhodium center to give a hyponitrite (N2 O2 2- ) complex, which was detected as an intermediate.

Cyano(triphenylsilyl)phosphanide as a Building Block for P,C,N Conjugated Molecules.

The cyano(triphenylsilyl)phosphanide anion was prepared as a sodium salt from 2-phosphaethynolate. The electronic structure of this new cyano(silyl)phosphanide was studied via computational methods and its reactivity investigated using various electrophiles and Lewis acids, demonstrating its P- and N-nucleophilicity. The ambident reactivity is in agreement with computations. The silyl group also shows lability and therefore the cyano(silyl)phosphanide can be considered as a phosphacyanamide synthon, [PCN]2- , and serves as building block for the transfer of a PCN moiety.

Coordination-induced polymerization of P═C bonds leads to regular (P─C) n polycarbophosphanes.

The replacement of carbon in (C─C) n chains of polyolefins by phosphorus leads to polycarbophosphanes (P─C) n , which may possess unique chemical and physical properties. However, macromolecules with a regular (P─C) n chain have never been unambiguously identified. Here, we demonstrate that addition polymerization, a general concept to polymerize olefins, can be extended to P═C double bonds. The polymerization of monomeric 2-phosphanaphthalenes is mediated by copper(I) halides and leads to polycarbophosphanes with an M n of 14 to 34 kDa. Each phosphorus is coordinated to Cu(I), which can be easily removed. Unlike long-term durable polyolefins, the metal-free polymers depolymerize rapidly back to monomers under sunlight or ultraviolet irradiation at λ = 365 nm. The monomers can be recycled for repolymerization, demonstrating a cradle-to-cradle life cycle for polycarbophosphanes.

Trajectories of suicidal ideation after first-episode psychosis: a growth mixture modeling approach.

OBJECTIVE: The period immediately after the onset of first-episode psychosis (FEP) may present with high risk for suicidal ideation (SI) and attempts, although this risk may differ among patients. Thus, we aimed to identify trajectories of SI in a 2-years follow-up FEP cohort and to assess baseline predictors and clinical/functional evolution for each trajectory of SI. METHODS: We included 334 FEP participants with data on SI. Growth mixture modeling was used to identify trajectories of SI. Putative sociodemographic, clinical, and cognitive predictors of the distinct trajectories were examined using multinomial logistic regression. RESULTS: We identified three distinct trajectories: Non-SI trajectory (85.53% sample), Improving SI trajectory (9.58%), and Worsening SI trajectory (6.89%). Multinomial logistic regression model revealed that greater baseline pessimistic thoughts, anhedonia, and worse perceived family environment were associated with higher baseline SI followed by an Improving trajectory. Older age, longer duration of untreated psychosis, and reduced sleep predicted Worsening SI trajectory. Regarding clinical/functional evolution, individuals within the Improving SI trajectory displayed moderate depression at baseline which ameliorated during the study period, while the Worsening SI subgroup exhibited persistent mild depressive symptoms and greater functional impairment at follow-up assessments. CONCLUSION: Our findings delineated three distinct trajectories of SI among participants with FEP, one experiencing no SI, another in which SI might depend on acute depressive symptomatology, and a last subset where SI might be associated with mild but persistent clinical and functional impairments. These data provide insights for the early identification and tailored treatment of suicide in this at-risk population.

The Mediating Role of Impulsivity in the Relationship Between Suicidal Behavior and Early Traumatic Experiences in Depressed Subjects.

Background: Depressed patients with early traumatic experiences may represent a clinically and biologically distinct subtype, with worse clinical outcomes and greater risk of suicide. Since early traumatic experiences alter development of systems that regulate the stress response, increasing sensitivity to stress and mood disorders later in life, certain personality features may influence coping strategies, putting individuals with depression and a history of early traumatic experiences at greater risk of suicidal behavior. Objective: To determine whether impulsivity mediates the relationship between early traumatic experiences and suicidal behavior in patients with major depressive disorder (MDD). Methods: The total sample consists of 190 patients [mean age (SD) = 53.71 (10.37); females: 66.3%], with current MDD (DSM-5 criteria). The Childhood Trauma Questionnaire-Short Form (CTQ-SF), the List of Threatening Experiences (LTE), and the Barratt Impulsiveness Scale-11 (BIS-11) were used to assess childhood and adulthood adverse life events and impulsivity, respectively. We developed mediation models by bootstrap sampling methods. Results: Eighty-one (42.6%) patients had a history of previous suicide attempts (SA). CTQ-SF-Total and BIS-11-Total scores were significantly higher in MDD patients with previous SA. Correlation analyses revealed significant correlations between the CTQ-SF-Total and BIS-11-Total, CTQ-SF-Total and HDRS-Total, and BIS-11-Total and HDRS-Total scores. Regression models found that CTQ-SF-Total, BIS-11-Total, and HDRS-Total scores were associated with SA. Mediation analyses further revealed the association between CTQ-SF-Total and SA was mediated by the indirect effect of the BIS-11-Total score (b = 0.007, 95% CI = 0.001, 0.015), after statistically controlling for sex, the HDRS-Total, and the LTE-Total. Discussion: Data suggest that impulsivity could mediate the influence of childhood trauma on suicidal behavior. This will help understand the role of risk factors in suicidal behavior and aid in the development of prevention interventions focused on modifiable mediators when risk factors are non-modifiable.

Guest-host complexes of 1-iodochlordecone and ß-1-iodo-pentachlorocyclohexane with cyclodextrins as radiotracers of organochlorine pesticides in polluted water.

The chlordecone (CLD) and the ß-hexachlorocyclohexane (ß-HCH) are persistent organic pollutants with a great environmental stability that cause severe affectations to health. The concentration of these pesticides in the environment is low, which represent a problem for their determination, even for the modern analytical methods. The labeling of these compounds with an iodine radioisotope for their use as radiotracers is a potential solution to this problem. The present work studies the interaction of 1-iodochlordecone (I-CLD) and ß-1-iodo-pentachlorocyclohexane (I-ß-HCH) with cyclodextrins (CDs), during the formation of molecular inclusion complexes pesticide@CDs. The methodology of multiple minima hypersurfaces, quantic calculations based on density functional theory and a topologic study of electronic density were used to corroborate the stability of I-CLD@CDs and I-ß-HCH@CDs complexes. Three main types of guest-host complexes in relation to the occlusion grade were observed: with total occlusion, with partial occlusion and external interaction without occlusion. The more stable complexes are obtained when the γ-CD is the host molecule. The formed complexes with radiolabelled pollutants are analogous with the ones reported in previous works. These results confirm the utility of these complexes for the removal of organochlorine pesticides from polluted water and, also, demonstrate the possibility of using the I-CLD and the I-ß-HCH as possible radiotracers for these pollutants in further studies with environmental proposes.

Theoretical Evaluation of the Molecular Inclusion Process between Chlordecone and Cyclodextrins: A New Method for Mitigating the Basis Set Superposition Error in the Case of an Implicit Solvation Model.

The aim of this work is to describe the molecular inclusion of chlordecone with α-, ß-, and γ-cyclodextrin in aqueous solution using quantum mechanics. The guest-host complexes of chlordecone and cyclodextrins are modeled in aqueous solution using the multiple minima hypersurface methodology with a PM6-D3H4X semiempirical Hamiltonian, and the lowest energy minima obtained are reoptimized using the M06-2X density functional and the intermolecular interactions described using quantum theory of atoms in molecules (QTAIM). The studied complexes are classified according to the degree of inclusion, namely, total occlusion, partial occlusion, and external interaction. More stable complexes are obtained when γ-CD is used as the host molecule. The interactions characterized through QTAIM analysis are all of electrostatic nature, predominantly of dispersive type. In this work, a method based on the counterpoise correction is also discussed to mitigate the basis set superposition error in density functional theory calculations when using an implicit solvation model.

Explaining the interactions between metaldehyde and acidic surface groups of activated carbon under different pH conditions.

Metaldehyde (MA) is an organic compound widely used in agriculture all around the world as molluscicide. There are growing concerns that relatively high levels of MA have been detected in surface water, which could be ascribed to the fact that it is transparent to common wastewater treatment processes. A theoretical study of the influence of activated carbon (AC) surface groups (SGs) on MA adsorption is done in order to help to understand the process and to evaluate the influence of the acid SGs over the adsorption in AC filters. Multiple Minima Hypersurface methodology was employed in order to study the interactions of the MA with acid SGs (hydroxyl and carboxyl) at acidic and neutral pH, and at different hydration conditions explicitly taking into account the solvent influence. Selected structures were re-optimized using Density Functional Theory and posteriorly refined to achieve a well-defined electron density to characterize the interactions by the Quantum Theory of Atoms in Molecules approach. The obtained results showed that the presence of SGs enhances the adsorption process. The deprotonated carboxyl and hydroxyl SGs of AC models show the strongest interactions, suggesting greater adsorption at neutral pH which is in concordance with experimental data. The main interactions are of a dispersive nature between the pesticide and the π-cloud of the AC and hydrogen bonds between the MA and the acid SGs suggesting that the adsorption process is driven by a physisorption mechanism. Water acts as an intermediary between the AC and MA and competing with it for the adsorption sites.

Evaluation of the molecular inclusion process of ß-hexachlorocyclohexane in cyclodextrins.

The present work aimed to study the guest-host complexes of ß-hexachlorocyclohexane (ß-HCH), a pesticide with high environmental stability that can cause severe health problems, with the most common cyclodextrins (α-, ß-, and γ-CDs). The formation reactions of these molecular inclusion complexes were addressed in this research. The multiple minima hypersurface methodology, quantum calculations based on density functional theory and a topological exploration of the electron density based on the quantum theory of atoms in molecules approach were used to characterize the interaction spaces of the pollutant with the three CDs. Additionally, charge distribution, charge transfer and dual descriptor analyses were employed to elucidate the driving forces involved in the formation of these molecular inclusion complexes. Three types of fundamental interactions were observed: total occlusion, partial occlusion and external interaction (non-occlusion). Finally, experiments were performed to confirm the formation of the studied complexes. The most stable complexes were obtained when γ-CD was the host molecule. The interactions between the pesticide and CDs have fundamentally dispersive natures, as was confirmed experimentally by spectroscopic results. All the obtained results suggest the possibility of using CDs for the purification and treatment of water polluted with ß-HCH.

Theoretical study on the interactions between chlordecone hydrate and acidic surface groups of activated carbon under basic pH conditions.

A theoretical study of the influence of acidic surface groups (SG) of activated carbon (AC) on chlordecone hydrate (CLDh) adsorption is presented, in order to help understanding the adsorption process under basic pH conditions. A seven rings aromatic system (coronene) with a functional group in the edge was used as a simplified model of AC to evaluate the influence of SG in the course of adsorption from aqueous solution at basic pH conditions. Two SG were modeled in their deprotonated form: carboxyl and hydroxyl (COO- and O-), interacting with CLDh. In order to model the solvation process, all systems under study were calculated with up to three water molecules. Multiple Minima Hypersurface (MMH) methodology was employed to study the interactions of CLDh with SG on AC using PM7 semiempirical Hamiltonian, to explore the potential energy surfaces of the systems and evaluate their thermodynamic association energies. The re-optimization of representative structures obtained from MMH was done using M06-2X Density Functional Theory. The Quantum Theory of Atoms in Molecules (QTAIM) was used to characterize the interaction types. As result, the association of CLDh with acidic SG at basic pH conditions preferentially occurs between the two alcohol groups of CLDh with COO- and O- groups and by dispersive interactions of chlorine atoms of CLDh with the graphitic surface. On the other hand, the presence of covalent interactions between the negatively charged oxygen of SG and one hydrogen atom of CLDh alcohol groups (O-⋯HO interactions) without water molecules, was confirmed by QTAIM study. It can be concluded that the interactions of CLDh with acidic SG of AC under basic pH conditions confirms the physical mechanisms of adsorption process.

Screening for the ADHD Phenotype Using the Strengths and Difficulties Questionnaire in a Clinical Sample of Newly Referred Children and Adolescents.

OBJECTIVE: To examine the screening ability of the Strengths and Difficulties Questionnaire (SDQ) for ADHD subtypes in a clinical sample. METHOD: Parents of 523 children (3 to 17 years old) referred to Child and Adolescent Mental Health Services completed the Spanish version of the SDQ and the ADHD Rating Scale-IV. Receiver operating curve (ROC) curve analyses and likelihood ratios (LRs) were conducted. RESULTS: The LR results indicated that the 8/10 cutoff showed the highest diagnostic accuracy. The sensitivity of the SDQ 8/10 cutoff for the three subtypes was significantly different: 84.0% (95% confidence interval [CI] = [75.58, 89.90]) of ADHD combined subtype (ADHD-Co), 25.0% (95% CI = [17.55, 34.30]) of ADHD predominantly inattentive subtype (ADHD-I), and 77.8% (95% CI = [68.71, 84.83]) of ADHD predominantly hyperactive/impulsive subtype (ADHD-H). Sex and age differences were found. These screening differences were also found when using the 7/10 cutoff or the SDQ predictive algorithm. CONCLUSION: Our study supports the use of the SDQ in the screening for ADHD. However, not all ADHD subtypes are equally screened.

Structures and stabilities of naturally occurring cyclodextrins: a theoretical study of symmetrical conformers.

A molecular modeling study of symmetrical conformers of α-, ß-, and γ-cyclodextrins in the gas and aqueous phases was carried out using the M06-2X density functional method, with SMD employed as an implicit solvation model. Eight symmetrical conformers were found for each cyclodextrin. Values of geometrical parameters obtained from the modeling study were found to agree well with those obtained from X-ray diffraction structures. A vibrational analysis using harmonic frequencies was performed to determine thermodynamic quantities. The GIAO method was applied to determine proton and carbon-13 NMR chemical shifts, which were then compared with corresponding chemical shifts reported in the literature. Hydrogen-bonding patterns were analyzed using geometrical descriptors, and quantum chemical topology was explored by QTAIM analysis. The results of this study indicated that four of the eight conformers studied for each cyclodextrin are the most populated in aqueous solution. These results provide the foundations for future studies of host-guest complexes involving these cyclodextrins. Graphical abstract δΔGsolvation: variation of free Gibss energy of solvation.