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题名: Theoretical study of the pyridine-BH3 interaction complex
作者: Meng, FC;  Bu, YX;  Liu, CB
关键词: MP2 ;  DFT ;  intermolecular interaction ;  pyridine-BH3 complexes
刊名: ACTA CHIMICA SINICA
发表日期: 2002
卷: 60, 期:1, 页:7-12
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Multidisciplinary
研究领域[WOS]: Chemistry
英文摘要: Geometries and dissociation energies are predicated at MP2/6-31 + G* and B3LYP/6 - 31 + G* levels respectively. Single point energy calculations using CCSD method at 6-31+ G* level are also carried out on the four obtained conformers to confirm the results. Then vibrational analysis are made using B3LYP/6-31 + G* method. Single point energy calculations at much larger basis sets and natural bond orbital analysis have been also carried out on the optimized conformers. The outcome indicates that the conformer with the boron atom directly connected to the nitrogen atom is the most stable one with a dissociation energy of 141.50 kJ/mol. The results for the conformer with the nitrogen atom close to one of the hydrogen atom in BH3 differ from each other at MP2 and B3LYP levels. The stability of the other two conformers (with boron atom lying on one of the pyridine carbons) is between that of the aforementioned two conformers and their dissociation energies are 15.18 and 14.06 kJ/mol (MP2/6-31 + G*), respectively.
关键词[WOS]: AB-INITIO
语种: 英语
WOS记录号: WOS:000173368700003
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/139044
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Shandong Univ, Inst Theoret Chem, Jinan 250100, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China

Recommended Citation:
Meng, FC,Bu, YX,Liu, CB. Theoretical study of the pyridine-BH3 interaction complex[J]. ACTA CHIMICA SINICA,2002,60(1):7-12.
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