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题名: Structure and property of the furan dimer (C4H4O)(2): a theoretical study
作者: Pei, KM;  Li, HY
关键词: density functional theory ;  natural bond orbit ;  furan dimer
刊名: JOURNAL OF MOLECULAR STRUCTURE
发表日期: 2004-05-05
DOI: 10.1016/j.molestruc.2004.02.024
卷: 693, 期:1-3, 页:141-144
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical
研究领域[WOS]: Chemistry
英文摘要: Furan dimer (C4H4O)(2) was subjected to density functional theory (DFT). Four equilibrium isomers were located, and the most stable isomer has two strong O...H-C hydrogen bonds which interactions are enhanced by the presence of the cooperation effect. The interaction energies were calculated and the effects of basis set superposition errors (BSSE) were systematically considered. The natural bond orbital (NBO) analysis was performed to understand better the nature of the corresponding intermolecular interactions. All the results indicate that I and 11 are formed via hydrogen-bonding interactions, and van der Waals interactions play a key role in the formation of III and IV. (C) 2004 Elsevier B.V. All rights reserved.
关键词[WOS]: AB-INITIO ;  CLUSTERS ;  DIMERIZATION ;  POLYMERS
语种: 英语
WOS记录号: WOS:000221253800015
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/139367
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, Lab Environm Spect, Hefei 230031, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, Dalian 116023, Peoples R China

Recommended Citation:
Pei, KM,Li, HY. Structure and property of the furan dimer (C4H4O)(2): a theoretical study[J]. JOURNAL OF MOLECULAR STRUCTURE,2004,693(1-3):141-144.
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