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1.
BMC Ophthalmol ; 24(1): 259, 2024 Jun 17.
Artículo en Inglés | MEDLINE | ID: mdl-38880899

RESUMEN

BACKGROUND: The anatomic structure of the anterior chamber (AC) helps to explain differences in refractive status in school-aged children and is closely associated with primary angle closure (PAC). The aim of this study was to quantify and analyze the anterior chamber and angle (ACA) characteristics in Chinese children with different refractive status by swept-source optical coherence tomography (SS-OCT). METHODS: In a cross-sectional observational study, 383 children from two primary schools in Shandong Province, China, underwent a complete ophthalmic examination. First, the anterior chamber depth (ACD), anterior chamber width (ACW), angle-opening distance (AOD), and trabecular-iris space area (TISA) were evaluated automatically using a CASIA2 imaging device. AOD and TISA were measured at 500, 750 µm nasal (N1 and N2, respectively), and temporal (T1 and T2, respectively) to the scleral spur (SS). Cycloplegic refraction and axial length (AL) were then measured. According to spherical equivalent refraction (SER), the children were assigned to hyperopic (SER > 0.50D), emmetropic (-0.50D < SER ≤ 0.50D), and myopic groups (SER ≤ -0.50D). RESULTS: Out of the 383 children, 349 healthy children (160 girls) with a mean age of 8.23 ± 1.06 years (range: 6-11 years) were included. The mean SER and AL were - 0.10 ± 1.57D and 23.44 ± 0.95 mm, respectively. The mean ACD and ACW were 3.17 ± 0.24 mm and 11.69 ± 0.43 mm. The mean AOD were 0.72 ± 0.25, 0.63 ± 0.22 mm at N1, T1, and 0.98 ± 0.30, 0.84 ± 0.27 mm at N2, T2. The mean TISA were 0.24 ± 0.09, 0.22 ± 0.09mm2 at N1, T1, and 0.46 ± 0.16, 0.40 ± 0.14mm2 at N2, T2. The myopic group had the deepest AC and the widest angle. Compared with boys, girls had shorter AL, shallower ACD, narrower ACW, and ACA (all p < 0.05). By Pearson's correlation analysis, SER was negatively associated with ACD, AOD, and TISA. AL was positively associated with ACD, ACW, AOD, and TISA. In the multiple regression analysis, AOD and TISA were associated with deeper ACD, narrower ACW, and longer AL. CONCLUSION: In primary school students, the myopic eyes have deeper AC and wider angle. ACD, ACW, AOD, and TISA all increase with axial elongation. ACA is highly correlated with deeper ACD.


Asunto(s)
Cámara Anterior , Refracción Ocular , Tomografía de Coherencia Óptica , Humanos , Tomografía de Coherencia Óptica/métodos , Estudios Transversales , Niño , Femenino , Masculino , Cámara Anterior/diagnóstico por imagen , Cámara Anterior/patología , China/epidemiología , Refracción Ocular/fisiología , Glaucoma de Ángulo Cerrado/fisiopatología , Glaucoma de Ángulo Cerrado/diagnóstico , Glaucoma de Ángulo Cerrado/etnología , Errores de Refracción/fisiopatología , Pueblos del Este de Asia
2.
Rev Cardiovasc Med ; 23(10): 330, 2022 Oct.
Artículo en Inglés | MEDLINE | ID: mdl-39077139

RESUMEN

Background: There are scarce published data reporting the effect of rotational atherectomy (RA) on coronary microcirculation function. Objectives: We aimed to evaluate coronary microcirculation function indicated by the coronary angiography-derived index of microvascular resistance (caIMR) in patients undergoing RA. Methods: RA procedures between January 2013 and December 2021 were retrospectively analyzed. We investigated coronary microcirculation function indicated by caIMR as well as peri-procedural adverse events among the study population. All caIMR measurements were performed using a FlashAngio system. The primary outcome was a composite of post-RA thrombolysis in myocardial infarction (TIMI) flow grade < 3 in the target vessel, myocardial injury, procedure-related myocardial infarction, and cardiac death during hospitalization. Results: A total of 155 RA procedures were analyzed. The post-RA caIMRs were significantly higher than pre-RA caIMRs in the target vessels (16.0 ± 7.0 vs. 14.5 ± 7.5, p = 0.029). Patients with post-RA caIMR ≥ 25 accounted for nearly 12% of those with pre-RA caIMR < 25. Patients with post-RA thrombolysis in myocardial infarction (TIMI) flow grade < 3 had a significantly higher pre-RA caIMR (23.5 ± 10.2 vs. 13.7 ± 6.6, p = 0.005), and the proportion of patients with pre-RA caIMR ≥ 25 in the group with TIMI flow grade < 3 was greater (61.5% vs. 38.5%, p < 0.001) than that in the group with TIMI flow grade of 3. Maximum RA time of each pass (odds ratio: 1.127, 95% confidence interval: 1.025-1.239, p = 0.014) and pre-RA caIMR ≥ 25 (odds ratio: 3.254, 95% confidence interval: 1.054-10.048, p = 0.040) were identified to be the independent predictors of the primary outcome for patients who underwent RA. Conclusions: There were significant changes in the coronary microcirculation function of the target vessels after receiving RA as indicated by increased post-RA caIMR compared to pre-RA caIMR. Patients with baseline coronary microcirculatory dysfunction were more likely to have post-RA TIMI flow grade < 3, whereas those with pre-RA caIMR ≥ 25 experienced worse outcomes.

3.
Org Biomol Chem ; 14(10): 2898-904, 2016 Mar 14.
Artículo en Inglés | MEDLINE | ID: mdl-26866401

RESUMEN

An efficient and mild Ir(III)-catalyzed, chelation assisted C-H alkynylation of arenes has been developed using hypervalent iodine alkynes as alkynylating reagents. A broad scope of N-phenyl-2-aminopyridines and 2-phenoxypyridines has been established as effective substrates for this C-H functionalization and the desired alkynylated products were isolated in moderate to high yields.

4.
Org Biomol Chem ; 13(45): 10977-80, 2015 Dec 07.
Artículo en Inglés | MEDLINE | ID: mdl-26477970

RESUMEN

Rh(iii)-catalyzed C-H activation of 3-aryl-dihydroisoxazoles in the coupling with diarylacetylenes has been developed under redox-neutral conditions. This reaction occurred under mild conditions with no by-product, and the N-O bond functions as an oxidizing directing group, leading to efficient synthesis of isoquinolines functionalized with a proximal secondary alcohol.

5.
Aging Med (Milton) ; 7(4): 463-471, 2024 Aug.
Artículo en Inglés | MEDLINE | ID: mdl-39234198

RESUMEN

Objectives: Patients undergoing a prior failed attempt of chronic total occlusion-percutaneous coronary intervention (CTO-PCI) represent a challenging subgroup across all patients undergoing CTO-PCI. There are limited data on the effects of a prior failed attempt on the outcomes of subsequent CTO-PCI. We aimed to compare the procedural results and 24-month outcomes of prior-failed-attempt CTO-PCI with those of initial-attempt CTO-PCI. Methods: Patients who underwent attempted CTO-PCI between January 2017 and December 2019 were prospectively enrolled. We analyzed the procedural results and 24-month major adverse cardiac events (MACE) between patients who underwent prior-failed-attempt and initial-attempt CTO-PCI. MACE was defined as a composite of cardiac death, target vessel-related myocardial infarction, and ischemia-driven target vessel revascularization (TVR) during follow-up. Results: In total, 484 patients who underwent CTO-PCI (prior-failed-attempt, n = 49; initial-attempt, n = 435) were enrolled during the study period. After propensity score matching (1:3), 147 patients were included in the initial-attempt group. The proportion of the Japanese-CTO (J-CTO) score ≥2 was higher in the patients who underwent prior failed attempt than in those who underwent initial attempt (77.5% vs. 38.8%, p < 0.001). The retrograde approach was more often adopted in the prior-failed-attempt group than in the initial-attempt group (32.7% vs. 3.4%, [P< 0.001). Successful CTO revascularization rates were significantly lower in the prior-failed attempt-group than in the initial attempt group (53.1% vs. 83.3%, P < 0.001). The multivariate analysis revealed that J-CTO score ≥2 [odds ratio (OR), 0.359; 95% confidence interval (CI), 0.159-0.812; P = 0.014], intravascular ultrasound procedure (OR, 4.640; 95% CI, 1.380-15.603; P = 0.013), and prior failed attempt (OR, 0.285; 95% CI, 0.125-0.648; P = 0.003) were the independent predictors for successful CTO revascularization. There were no significant differences in major procedural complications (2.0% vs. 0.7%, p = 0.438) and MACE rates (4.1% vs. 8.8%, p = 0.438) between the groups, mainly due to the TVR rate (4.1% vs. 8.2%, P = 0.522). Conclusions: Compared with initial-attempt CTO-PCI, prior-failed-attempt CTO-PCI deserves more attention, since it is associated with a lower successful CTO revascularization rate. Prior failed attempt, J-CTO score ≥2, and IVUS procedure are the determining factors for predicting successful CTO revascularization. There are no significantly different unfavorable outcomes between patients who undergo prior-failed-attempt and initial-attempt CTO-PCI.

6.
J Int Med Res ; 48(4): 300060519895144, 2020 Apr.
Artículo en Inglés | MEDLINE | ID: mdl-31878815

RESUMEN

OBJECTIVE: We evaluated the safety and efficacy of rotational atherectomy (RA) in patients with a reduced left ventricular ejection fraction (LVEF). METHODS: In total, 140 consecutive patients with severe coronary artery calcification (CAC) who underwent RA were retrospectively enrolled. Patients were grouped based on LVEF: ≤35% (n = 10), 36% to 50% (n = 11), and >50% (n = 119). We assessed procedural success and periprocedural complication rates as well as the incidences of in-hospital and 2-year major adverse cardiac events (MACEs), defined as hospitalization for myocardial infarction and worsening heart failure, target vessel revascularization, and cardiac death. RESULTS: Procedural success was achieved in nearly all patients in each group. Most periprocedural complications were minor, and major complications were uncommon. The 2-year MACE rate was significantly higher in the LVEF ≤35% than LVEF >50% group (40.0% vs. 6.7%, respectively). Multivariable regression analysis revealed that the LVEF was the only independent predictor of 2-year MACEs in patients who underwent RA. CONCLUSIONS: Patients with a reduced LVEF who underwent RA had procedural success rates similar to those of patients with preserved left ventricular systolic function. The LVEF might be an independent predictor of 2-year MACEs in patients with severe CAC after percutaneous coronary intervention following RA.


Asunto(s)
Aterectomía Coronaria , Enfermedad de la Arteria Coronaria , Intervención Coronaria Percutánea , Enfermedad de la Arteria Coronaria/diagnóstico por imagen , Enfermedad de la Arteria Coronaria/cirugía , Humanos , Estudios Retrospectivos , Índice de Severidad de la Enfermedad , Volumen Sistólico , Resultado del Tratamiento , Función Ventricular Izquierda
7.
Int J Gen Med ; 13: 839-845, 2020.
Artículo en Inglés | MEDLINE | ID: mdl-33116776

RESUMEN

PURPOSE: Renal artery stenosis leads to ischemic renal insufficiency, but methods for assessing renal perfusion are limited. This study aimed to evaluate the association between renal slow perfusion and impaired renal function in atherosclerotic renal artery stenosis (ARAS). PATIENTS AND METHODS: A total of 79 consecutive patients with uncontrolled hypertension who underwent renal angiography and renal dynamic scintigraphy for suspected ARAS were enrolled in the retrospective descriptive study. Based on the status of renal artery stenosis and renal perfusion, participants were divided into three groups: the control group (n=26), the unilateral ARAS with renal normal perfusion group (RNP, n=30), and the unilateral ARAS with renal slow perfusion group (RSP, n=23). RSP was defined as renal blush grade (RBG) ≤1, while RBG>1 belonged to RNP. Split renal function (SRF) was achieved from 99mTc-DTPA renal scintigraphy. The value of the difference in split renal function (DSRF) is contralateral SRF minus impaired SRF of paired kidneys in ARAS. We compared the SRF and DSRF between different groups to identify the association between renal slow perfusion and renal impairment in ARAS. RESULTS: We analyzed SRF for paired kidneys and found the following: (1) The SRF of the paired kidney was similar in the RNP group (24.3 ± 10.2 mL/min vs 27.5 ± 8.4 mL/min; P = 0.19); however, the impaired SRF was obviously decreased compared with the contralateral SRF in the RSP group (13.5 ± 8.6 mL/min vs 36.7 ± 16.9 mL/min; P < 0.001); and (2) The difference in SRF in the RSP group was significantly higher than that in the control and RNP groups (19.8 ± 11.9 mL/min vs 4.8 ± 8.1 mL/min; 19.8 ± 11.9 mL/min vs 4.6±3.7 mL/min; P < 0.05). CONCLUSION: As an angiographic phenomenon, renal slow perfusion might be an indicator of severely impaired renal function.

8.
Mol Cytogenet ; 12: 41, 2019.
Artículo en Inglés | MEDLINE | ID: mdl-31548869

RESUMEN

BACKGROUND: In prenatal diagnosis, CMA has begun to emerge as a favorable alternative to karyotype analysis, but it could not identify balanced translocations, triploidies, inversion and heteromorphisms. Therefore, conventional cytogenetic and specific staining methods still play an important role in the work-up of chromosome anomaly. This study investigated the application of C-banding and AgNOR-staining techniques in prenatal diagnosis of chromosomal heteromorphisms and some structure abnormalities. RESULTS: Among the 2970 samples, the incidence of chromosomal heteromorphisms was 8.79% (261/2970). The most frequent was found to be chromosome Y (2.93%, 87/2970), followed by chromosome 1 (1.65 %, 49/2970), 9 (1.52 %, 45/2970), 22 (0.77 %, 23/2970) and 15 (0.64 %, 19/2970). We compared the incidence of chromosomal heteromorphisms between recurrent spontaneous abortion (RSA) group and control group. The frequency of autosomal hetermorphisms in RSA group was 7.63% higher than that in control group (5.78%), while the frequency of Y chromosomal heteromorphisms was 4.76% lower than that in control group (5.71%). Here we summarized 4 representative cases, inv (1) (p12q24), psu dic (4;17) (p16.3;p13.3), r(X)(p11; q21) and an isodicentric bisatellited chromosome to illustrate the application of C-banding or AgNOR-staining, CMA or NGS was performed to detect CNVs if necessary. CONCLUSIONS: This study indicated that C-banding and AgNOR-staining were still effective complementary methods to identify chromosomal heteromorphisms and marker chromosomes or some structural rearrangements involving the centromere or acrocentric chromosomes. Our results suggested that there was no evidence for an association between chromosomal heteromorphisms and infertility or recurrent spontaneous abortions. Undoubtedly, sometimes we needed to combine the results of CMA or CNV-seq to comprehensively reflect the structure and aberration of chromosome segments. Thus, accurate karyotype reports and genetic counseling could be provided.

9.
Am J Med Sci ; 355(2): 174-182, 2018 02.
Artículo en Inglés | MEDLINE | ID: mdl-29406046

RESUMEN

BACKGROUND: There are little published data reporting the effect of coronary artery chronic total occlusion (CTO) percutaneous coronary intervention (PCI) on the prognosis of elderly patients with identified CTOs. We sought to evaluate the clinical effect of CTO PCI on the prognosis of elderly patients with CTOs. METHODS: A total of 445 consecutive patients diagnosed with a CTO by angiography from January 2011 to December 2013 were enrolled. We compared long-term clinical outcomes between the elderly group (≥75 years; n = 120, 27.0%), and the nonelderly group (<75 years; n = 325, 73.0%) as well as between patients with unopened CTOs and patients with CTOs who were recanalized by PCI either during the index hospitalization or at a staged procedure within 30 days after discharge from the index hospitalization. The primary endpoint was defined as the composite of hospitalization from angina, reinfarction, heart failure or repeat revascularization and cardiac death at the 3-year follow-up. RESULTS: More elderly CTO patients had left main (LM) disease (25.0 versus 15.1%, P = 0.015), 3-vessel disease (96.4% versus 73.8%, P < 0.001) and a Japan-CTO score ≥2 (36.7% versus 23.7%, P = 0.006) than nonelderly CTO patients. Furthermore, elderly patients had a higher syntax score than nonelderly patients (27.0 [25.0, 30.0] versus 26.0 [23.0, 30.0], P = 0.006). PCI was attempted for 33 out of 135 CTO lesions (24.4%) in the elderly group, and 127 out of 378 lesions (33.6%) in the nonelderly group (P = 0.049); however, there were no statistically significant differences in the CTO PCI success rates between the 2 groups (69.7% versus 82.7%, P = 0.097). The 3-year cardiac mortality rate was 15.0% and 4.6% (P < 0.011) for the elderly and nonelderly groups, respectively. Elderly patients with CTOs who were recanalized by PCI and those with unopened CTOs exhibited comparable 3-year cardiac mortality rates (15.0% versus 16.0%, P = 1.000). There was no significant difference in primary endpoint incidence (25.0% versus 33.0%, P = 0.486). Multivariate analysis revealed that after corrections for baseline and procedural differences, right coronary artery CTO (odds ratio = 4.600, 95% CI: 1.320-16.031; P = 0.017) and LM disease combined with 3-vessel disease (odds ratio = 4.296, 95% CI: 1.166-15.831; P = 0.028) were independent predictors of 3-year cardiac mortality among elderly patients with CTOs. CONCLUSIONS: Elderly patients with CTOs presented with seriously diseased coronary arteries and poor prognoses. CTO PCI did not seem to significantly improve long-term clinical outcomes among elderly patients with CTOs. Right coronary artery CTO and LM disease combined with 3-vessel disease might be independent predictors of 3-year cardiac mortality in elderly CTO patients.


Asunto(s)
Estenosis Coronaria/mortalidad , Estenosis Coronaria/cirugía , Intervención Coronaria Percutánea/efectos adversos , Complicaciones Posoperatorias/microbiología , Factores de Edad , Anciano , Anciano de 80 o más Años , Enfermedad Crónica , Estenosis Coronaria/fisiopatología , Femenino , Estudios de Seguimiento , Humanos , Masculino , Persona de Mediana Edad , Intervención Coronaria Percutánea/métodos , Complicaciones Posoperatorias/fisiopatología , Valor Predictivo de las Pruebas , Factores de Riesgo
10.
Medicine (Baltimore) ; 95(2): e2441, 2016 Jan.
Artículo en Inglés | MEDLINE | ID: mdl-26765429

RESUMEN

In the setting of primary percutaneous coronary intervention (PCI), encountering with chronic total occlusion (CTO) in a noninfarct-related artery (IRA) is not a rare situation. Limited information on the impact of CTO on clinical outcomes in acute ST-elevation myocardial infarction (STEMI) patients undergoing primary PCI has raised more concerns. The aim of the present study was to evaluate the effect of concurrent CTO in a non-IRA on the clinical outcomes in patients with STEMI undergoing primary PCI.In the present prospective study, 555 consecutive patients with STEMI who underwent early primary PCI from January 2010 to December 2013 were included. The patients were divided into 2 groups: no CTO and CTO. Data on 12 months follow-up was obtained from 449 patients. The primary endpoint was the composite of hospitalization from angina, reinfarction, heart failure, or re-revascularization, and cardiac death at 12 months follow-up.Of the 555 patients, 75 (13.5%) had CTO in a non-IRA. Compared with patients in no CTO group, more patients in CTO group had hypertension (62.7% vs 46.5%, P = 0.009), diabetes (49.3% vs 35.0%, P = 0.024), and 3-vessel disease (52.0% vs 32.3%, P = 0.001). Patients with CTO had a lower left ventricular ejection fraction (LVEF) (40.1% ±â€Š16.8% vs 54.3% ±â€Š12.1%, P = 0.038), more presented with cardiogenic shock on admission (13.3% vs 4.8%, P = 0.008), compared with patients without CTO. Complete revascularization (CR) was less achieved in CTO group than in no CTO group (33.3% vs 49.1%, P = 0.013). The 12-month cardiac mortality rate was 14.5% versus 6.2% (P = 0.039), the incidence of 12-month primary endpoint was 38.7% versus 21.2% (P = 0.003) for CTO and no CTO group, respectively. Multivariate analysis revealed that after correction for baseline differences, CTO in a non-IRA (hazard ratio 4.183, 95% confidence interval 1.940-6.019, P = 0.001), cardiogenic shock on admission (hazard ratio 3.286, 95% confidence interval 1.097-9.845, P = 0.034), and 3-vessel disease (hazard ratio 2.678, 95% confidence interval 1.221-5.874, P = 0.014) remained an independent predictor of 1-year cardiac mortality in patients with STEMI undergoing primary PCI.CTO in a non-IRA in patients with STEMI undergoing primary PCI is associated with a poor prognosis. The presence of CTO in a non-IRA, cardiogenic shock on admission and 3-vessel disease might be an independent risk factor for greater 1-year cardiac mortality in patients with acute STEMI undergoing primary PCI.


Asunto(s)
Angioplastia Coronaria con Balón/métodos , Oclusión Coronaria/diagnóstico por imagen , Electrocardiografía/métodos , Mortalidad Hospitalaria/tendencias , Infarto del Miocardio/terapia , Factores de Edad , Anciano , Angioplastia Coronaria con Balón/mortalidad , Enfermedad Crónica , Estudios de Cohortes , Angiografía Coronaria/métodos , Oclusión Coronaria/mortalidad , Oclusión Coronaria/terapia , Femenino , Estudios de Seguimiento , Humanos , Estimación de Kaplan-Meier , Tiempo de Internación , Masculino , Persona de Mediana Edad , Análisis Multivariante , Infarto del Miocardio/diagnóstico , Infarto del Miocardio/mortalidad , Valor Predictivo de las Pruebas , Modelos de Riesgos Proporcionales , Estudios Prospectivos , Medición de Riesgo , Factores Sexuales , Tasa de Supervivencia , Resultado del Tratamiento
11.
Medicine (Baltimore) ; 95(46): e5445, 2016 Nov.
Artículo en Inglés | MEDLINE | ID: mdl-27861394

RESUMEN

RATIONALE: Coronary artery aneurysms and fistulas are not rare conditions in clinical practice, but bilateral fistulas with a giant coronary aneurysm in just one person are quite rare. PATIENT CONCERNS: We report a case of a 66-year-old woman with these 2 coronary abnormalities accompanied with a huge mediastinum mass. INTERVENTIONS: The giant aneurysm was ligated and the mass was resected which was proved to be an organized hematoma finally. OUTCOMES: The patient was discharged soon with no complications. LESSONS: The best treatment of giant coronary aneurysm is not clear because of its rarity, surgical resection may be the right procedure for the potential serious complications like this case.


Asunto(s)
Fístula Arterio-Arterial , Aneurisma Coronario , Vasos Coronarios , Hematoma , Arteria Pulmonar/diagnóstico por imagen , Procedimientos Quirúrgicos Vasculares/métodos , Anciano , Fístula Arterio-Arterial/diagnóstico , Fístula Arterio-Arterial/cirugía , Aneurisma Coronario/complicaciones , Aneurisma Coronario/diagnóstico , Aneurisma Coronario/fisiopatología , Aneurisma Coronario/cirugía , Angiografía Coronaria/métodos , Vasos Coronarios/diagnóstico por imagen , Vasos Coronarios/patología , Vasos Coronarios/cirugía , Femenino , Hematoma/diagnóstico , Hematoma/etiología , Hematoma/cirugía , Humanos , Tomografía Computarizada por Rayos X/métodos , Resultado del Tratamiento
12.
Artículo en Inglés | MEDLINE | ID: mdl-21159548

RESUMEN

A series of asymmetric donor-acceptor substituted salen-type Schiff-bases have been synthesized and their structures, electronic properties and second order nonlinearities were investigated by DFT methods. In order to verify the stable of these Schiff-base derivates, the IR spectrum of these Schiff-base derivates were calculated, the result showed that these compounds are stable. The results of TD-DFT calculation indicate that the derivatives with the electron-donating group (CH3, OCH3 or N(C2H5)2) have a red shift absorption compared to derivatives with the electron-withdrawing group (NO2). The analysis of MOS indicates that the CN group has contribution to the LUMO orbital while the groups of OCH3, N(C2H5)2 and NO2 have contribution to the HOMO orbital. OCH3, N(C2H5)2 as electron rich groups, made the derivates have a larger first static hyperpolarizability. However, the compound (II) with a NO2 substituent, also has a large first static hyperpolarizability. This is probably because of the special transition model, namely the values of two oscillator strength f (fHOMO-1-LUMO=0.405, fHOMO-LUMO=0.321) are almost equal. In order to understand the influence of the energy gap (ΔE) between the HOMO and the LUMO orbitals on the first static hyperpolarizability, we calculated the energy gap (ΔE) of all Schiff-base compounds. The results show that the smaller the HOMO-LUMO energy gap is, the larger the first static hyperpolarizability is.


Asunto(s)
Aldehídos/química , Aldehídos/síntesis química , Electrones , Modelos Químicos , Dinámicas no Lineales , Bases de Schiff/química , Bases de Schiff/síntesis química , Compuestos Azo/química , Modelos Moleculares , Conformación Molecular , Espectrofotometría Ultravioleta , Termodinámica , Tiosemicarbazonas/química
13.
Spectrochim Acta A Mol Biomol Spectrosc ; 74(1): 228-32, 2009 Sep 15.
Artículo en Inglés | MEDLINE | ID: mdl-19646920

RESUMEN

Theoretical calculations were carried out on some neutral nest-shaped heterothiometallic cluster compounds [MOS(3)Py(5)Cu(3)X] (M=Mo, W; X=F, Cl, Br, I) with the high first static hyperpolarizabilities beta values. The geometries of these cluster compounds were optimized by the restricted DFT method at B3LYP level with LanL2DZ base set without any constrains. In order to understand the relationship between the first static hyperpolarizabilities and the compositions of these clusters, the frontier orbital compositions and energy gaps between the HOMO and LUMO orbitals were calculated and analysed. In these clusters the HOMO orbitals are mainly composed of halogen atoms and the first static hyperpolarizability increases from F to I atom. The LUMO orbitals of clusters [MoOS(3)Py(5)Cu(3)X] are comprised of Mo, O and S atoms while the LUMO orbitals of clusters [WOS(3)Py(5)Cu(3)X] composed of W atom and pyridine ring. The energy gaps between the HOMO and LUMO orbitals of the clusters [MoOS(3)Py(5)Cu(3)X] are smaller than those of the clusters [WOS(3)Py(5)Cu(3)X]. As a result the first static hyperpolarizability values of the clusters [MoOS(3)Py(5)Cu(3)X] are higher than those of the clusters [WOS(3)Py(5)Cu(3)X].


Asunto(s)
Cobre/química , Halógenos/química , Molibdeno/química , Piridinas/química , Compuestos de Azufre/química , Absorciometría de Fotón , Metales/química , Modelos Moleculares , Modelos Teóricos , Conformación Molecular , Óptica y Fotónica
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