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Theoretical study of the pyridine-BH3 interaction complex
Meng, FC; Bu, YX; Liu, CB
关键词Mp2 Dft Intermolecular Interaction Pyridine-bh3 Complexes
刊名ACTA CHIMICA SINICA
2002
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
关键词[WOS]AB-INITIO
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.
语种英语
WOS记录号WOS:000173368700003
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被引频次:11[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/139044
专题中国科学院大连化学物理研究所
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
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Meng, FC,Bu, YX,Liu, CB. Theoretical study of the pyridine-BH3 interaction complex[J]. ACTA CHIMICA SINICA,2002,60(1):7-12.
APA Meng, FC,Bu, YX,&Liu, CB.(2002).Theoretical study of the pyridine-BH3 interaction complex.ACTA CHIMICA SINICA,60(1),7-12.
MLA Meng, FC,et al."Theoretical study of the pyridine-BH3 interaction complex".ACTA CHIMICA SINICA 60.1(2002):7-12.
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