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Article ; Online: Ir(III)-catalyzed C-H alkynylation of arenes under chelation assistance.

Tang, Guo-Dong / Pan, Cheng-Ling / Xie, Fang

2016 Volume 14, Issue 10, Page(s) 2898–2904

Abstract: 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 ...

Abstract	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.
Language	English
Publishing date	2016-03-14
Publishing country	England
Document type	Journal Article ; Research Support, Non-U.S. Gov't
ZDB-ID	2097583-1
ISSN	1477-0539 ; 1477-0520
ISSN (online)	1477-0539
ISSN	1477-0520
DOI	10.1039/c6ob00106h
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Article ; Online: Rhodium(iii)-catalyzed annulation of arenes with alkynes assisted by an internal oxidizing N-O bond.

Qi, Zisong / Tang, Guo-Dong / Pan, Cheng-Ling / Li, Xingwei

Organic & biomolecular chemistry

2015 Volume 13, Issue 45, Page(s) 10977–10980

Abstract: 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 ... ...

Abstract	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.
Language	English
Publishing date	2015-12-07
Publishing country	England
Document type	Journal Article ; Research Support, Non-U.S. Gov't
ZDB-ID	2097583-1
ISSN	1477-0539 ; 1477-0520
ISSN (online)	1477-0539
ISSN	1477-0520
DOI	10.1039/c5ob01886b
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Article ; Online: Outcomes of coronary rotational atherectomy in patients with reduced left ventricular ejection fraction.

Zhang, Hui-Ping / Zhao, Ying / Ai, Hu / Li, Hui / Tang, Guo-Dong / Zheng, Nai-Xin / Sun, Fu-Cheng

The Journal of international medical research

2019 Volume 48, Issue 4, Page(s) 300060519895144

Abstract: 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 ... ...

Abstract	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.
MeSH term(s)	Atherectomy, Coronary ; Coronary Artery Disease/diagnostic imaging ; Coronary Artery Disease/surgery ; Humans ; Percutaneous Coronary Intervention ; Retrospective Studies ; Severity of Illness Index ; Stroke Volume ; Treatment Outcome ; Ventricular Function, Left
Language	English
Publishing date	2019-12-27
Publishing country	England
Document type	Journal Article
ZDB-ID	184023-x
ISSN	1473-2300 ; 0300-0605 ; 0142-2596
ISSN (online)	1473-2300
ISSN	0300-0605 ; 0142-2596
DOI	10.1177/0300060519895144
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Article ; Online: Effect of Chronic Total Occlusion Percutaneous Coronary Intervention on Clinical Outcomes in Elderly Patients.

Zhang, Hui-Ping / Ai, Hu / Zhao, Ying / Li, Hui / Tang, Guo-Dong / Zheng, Nai-Xin / Sun, Fu-Cheng / Liu, Jing-Hua

The American journal of the medical sciences

2018 Volume 355, Issue 2, Page(s) 174–182

Abstract: 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 ... ...

Abstract	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.
MeSH term(s)	Age Factors ; Aged ; Aged, 80 and over ; Chronic Disease ; Coronary Stenosis/mortality ; Coronary Stenosis/physiopathology ; Coronary Stenosis/surgery ; Female ; Follow-Up Studies ; Humans ; Male ; Middle Aged ; Percutaneous Coronary Intervention/adverse effects ; Percutaneous Coronary Intervention/methods ; Postoperative Complications/microbiology ; Postoperative Complications/physiopathology ; Predictive Value of Tests ; Risk Factors
Language	English
Publishing date	2018
Publishing country	United States
Document type	Journal Article ; Research Support, Non-U.S. Gov't
ZDB-ID	82078-7
ISSN	1538-2990 ; 0002-9629
ISSN (online)	1538-2990
ISSN	0002-9629
DOI	10.1016/j.amjms.2017.09.007
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Article: Severely Impaired Renal Function in Unilateral Atherosclerotic Renal Artery Stenosis Indicated by Renal Slow Perfusion.

Ai, Hu / Zhang, Hui-Ping / Yang, Guo-Jian / Zheng, Nai-Xin / Tang, Guo-Dong / Li, Hui / Zhou, Qi / Ren, Jun-Hong / Zhao, Ying / Sun, Fu-Cheng

International journal of general medicine

2020 Volume 13, Page(s) 839–845

Abstract: 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 ... ...

Abstract	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; Conclusion: As an angiographic phenomenon, renal slow perfusion might be an indicator of severely impaired renal function.
Language	English
Publishing date	2020-10-14
Publishing country	New Zealand
Document type	Journal Article
ZDB-ID	2452220-X
ISSN	1178-7074
ISSN	1178-7074
DOI	10.2147/IJGM.S279457
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Article: C-banding and AgNOR-staining were still effective complementary methods to indentify chromosomal heteromorphisms and some structural abnormalities in prenatal diagnosis.

Zhu, Jian Jiang / Qi, Hong / Cai, Li Rong / Wen, Xiao Hui / Zeng, Wen / Tang, Guo Dong / Luo, Yao / Meng, Ran / Mao, Xue Qun / Zhang, Shao Qin

Molecular cytogenetics

2019 Volume 12, Page(s) 41

Abstract: 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 ... ...

Abstract	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.
Language	English
Publishing date	2019-09-18
Publishing country	England
Document type	Journal Article
ZDB-ID	2420849-8
ISSN	1755-8166
ISSN	1755-8166
DOI	10.1186/s13039-019-0453-1
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Article ; Online: Bilateral coronary artery fistulas with a giant coronary aneurysm complicated by aneurysm rupture: A case report.

Li, Hui / Zhao, Ying / Zhang, Hui-Ping / Ai, Hu / Zheng, Nai-Xin / Tang, Guo-Dong / Sun, Fu-Cheng

Medicine

2016 Volume 95, Issue 46, Page(s) e5445

Abstract: 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 ... ...

Abstract	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.
MeSH term(s)	Aged ; Arterio-Arterial Fistula/diagnosis ; Arterio-Arterial Fistula/surgery ; Coronary Aneurysm/complications ; Coronary Aneurysm/diagnosis ; Coronary Aneurysm/physiopathology ; Coronary Aneurysm/surgery ; Coronary Angiography/methods ; Coronary Vessels/diagnostic imaging ; Coronary Vessels/pathology ; Coronary Vessels/surgery ; Female ; Hematoma/diagnosis ; Hematoma/etiology ; Hematoma/surgery ; Humans ; Pulmonary Artery/diagnostic imaging ; Tomography, X-Ray Computed/methods ; Treatment Outcome ; Vascular Surgical Procedures/methods
Language	English
Publishing date	2016-10-03
Publishing country	United States
Document type	Case Reports ; Journal Article
ZDB-ID	80184-7
ISSN	1536-5964 ; 0025-7974
ISSN (online)	1536-5964
ISSN	0025-7974
DOI	10.1097/MD.0000000000005445
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Article ; Online: Impact of Chronic Total Occlusion in a Noninfarct-related Artery on Clinical Outcomes in Patients With Acute ST-elevation Myocardial Infarction Undergoing Primary Percutaneous Coronary Intervention.

Zhang, Hui-Ping / Zhao, Ying / Li, Hui / Tang, Guo-Dong / Ai, Hu / Zheng, Nai-Xin / Liu, Jing-Hua / Sun, Fu-Cheng

Medicine

2016 Volume 95, Issue 2, Page(s) e2441

Abstract: 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- ... ...

Abstract	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% ± 16.8% vs 54.3% ± 12.1%, 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.
MeSH term(s)	Age Factors ; Aged ; Angioplasty, Balloon, Coronary/methods ; Angioplasty, Balloon, Coronary/mortality ; Chronic Disease ; Cohort Studies ; Coronary Angiography/methods ; Coronary Occlusion/diagnostic imaging ; Coronary Occlusion/mortality ; Coronary Occlusion/therapy ; Electrocardiography/methods ; Female ; Follow-Up Studies ; Hospital Mortality/trends ; Humans ; Kaplan-Meier Estimate ; Length of Stay ; Male ; Middle Aged ; Multivariate Analysis ; Myocardial Infarction/diagnosis ; Myocardial Infarction/mortality ; Myocardial Infarction/therapy ; Predictive Value of Tests ; Proportional Hazards Models ; Prospective Studies ; Risk Assessment ; Sex Factors ; Survival Rate ; Treatment Outcome
Language	English
Publishing date	2016-01-04
Publishing country	United States
Document type	Comparative Study ; Journal Article
ZDB-ID	80184-7
ISSN	1536-5964 ; 0025-7974
ISSN (online)	1536-5964
ISSN	0025-7974
DOI	10.1097/MD.0000000000002441
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Article ; Online: Synthesis, characteristic and theoretical investigation of the structure, electronic properties and second-order nonlinearity of salicylaldehyde Schiff base and their derivatives.

Tang, Guo-Dong / Zhao, Jian-Ying / Li, Rong-Qing / Yuan-Cao / Zhang, Zai-Chao

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy

2011 Volume 78, Issue 1, Page(s) 449–457

Abstract: 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- ... ...

Abstract	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.
MeSH term(s)	Aldehydes/chemical synthesis ; Aldehydes/chemistry ; Azo Compounds/chemistry ; Electrons ; Models, Chemical ; Models, Molecular ; Molecular Conformation ; Nonlinear Dynamics ; Schiff Bases/chemical synthesis ; Schiff Bases/chemistry ; Spectrophotometry, Ultraviolet ; Thermodynamics ; Thiosemicarbazones/chemistry
Chemical Substances	Aldehydes ; Azo Compounds ; Schiff Bases ; Thiosemicarbazones ; azomethine ; salicylaldehyde (17K64GZH20)
Language	English
Publishing date	2011-01
Publishing country	England
Document type	Journal Article ; Research Support, Non-U.S. Gov't
ZDB-ID	210413-1
ISSN	1873-3557 ; 0370-8322 ; 0584-8539 ; 1386-1425
ISSN (online)	1873-3557
ISSN	0370-8322 ; 0584-8539 ; 1386-1425
DOI	10.1016/j.saa.2010.11.008
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Article ; Online: DFT studies on nonlinear optical properties of neutral nest-shaped heterothiometallic [MOS3Py5Cu3X] (M=Mo, W; X=F, Cl, Br, I) clusters.

Tang, Guo-dong / Jiang, Zheng-jing / Li, Rong-qing / Zhang, Jin-fang / Zhang, Yu / Zhang, Chi

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy

2009 Volume 74, Issue 1, Page(s) 228–232

Abstract: 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 ... ...

Abstract	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].
MeSH term(s)	Absorptiometry, Photon ; Copper/chemistry ; Halogens/chemistry ; Metals/chemistry ; Models, Molecular ; Models, Theoretical ; Molecular Conformation ; Molybdenum/chemistry ; Optics and Photonics ; Pyridines/chemistry ; Sulfur Compounds/chemistry
Chemical Substances	Halogens ; Metals ; Pyridines ; Sulfur Compounds ; Copper (789U1901C5) ; Molybdenum (81AH48963U)
Language	English
Publishing date	2009-09-15
Publishing country	England
Document type	Journal Article ; Research Support, Non-U.S. Gov't
ZDB-ID	210413-1
ISSN	1873-3557 ; 0370-8322 ; 0584-8539 ; 1386-1425
ISSN (online)	1873-3557
ISSN	0370-8322 ; 0584-8539 ; 1386-1425
DOI	10.1016/j.saa.2009.06.035
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