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题名: Computational study of hydrogen bonding interaction between formamide and nitrosyl hydride
作者: Liu, Ying;  Liu, Wenqing;  Li, Haiyang;  Yang, Yong;  Cheng, Shuang
通讯作者: 刘颖
关键词: density functional theory (DFT) ;  hyperconjugation ;  rehybridization ;  electron density redistribution
刊名: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
发表日期: 2006-12-11
DOI: 10.1016/j.theochem.2006.07.023
卷: 778, 期:1-3, 页:49-53
收录类别: SCI
文章类型: Article
部门归属: 1
项目归属: 102
产权排名: 2;3
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical
研究领域[WOS]: Chemistry
英文摘要: The hydrogen bonding interaction of formamide-nitrosyl hydride complex has been investigated using density functional theory (DFT) and ab initio method. The natural bond orbital (NBO) analysis and atom in molecules (AIM) theory were applied to understand the nature of the interaction. Two stable geometries are found on the potential energy surface, a six-membered cyclic structure of complex A and a seven-membered cyclic structure of complex B, characterized by AIM analysis. Complex A is less stable than complex B. It is confirmed that there are contractions of C-H (compared with the monomer HCONH2), N-H bonds (compared with the monomer HNO) and the corresponding stretching vibrational frequencies are blue-shifted, while there is an elongation of the N-H bond and the corresponding stretching vibrational frequency is red-shifted, relative to those of the monomer HCONH2. From NBO analysis, it is evident that the electron densities in the sigma* (C-H) and sigma*(N-H) of the complex A are less than those of the monomers HCONH2 and HNO, which strengthen C-H and N-H bonds. Furthermore, the increases in s-characters of X also strengthen X-H bonds. (c) 2006 Elsevier B.V. All rights reserved.
关键词[WOS]: DENSITY-FUNCTIONAL THEORY ;  AB-INITIO ;  INTERMOLECULAR INTERACTIONS ;  WATER ;  BLUE ;  COMPLEXES ;  DIMER ;  RED ;  HYDROPEROXY ;  EXISTENCE
语种: 英语
原文出处: 查看原文
WOS记录号: WOS:000242920100008
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/99769
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.Chinese Acad Sci, Anhui Inst Opt & Fine Mech, Key Lab Environm Opt & Technol, Hefei 230031, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, Dalian 116023, Peoples R China
3.Chinese Acad Sci, Grad Sch, Beijing 100039, Peoples R China

Recommended Citation:
Liu, Ying,Liu, Wenqing,Li, Haiyang,et al. Computational study of hydrogen bonding interaction between formamide and nitrosyl hydride[J]. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,2006,778(1-3):49-53.
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