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题名: The molecular structure and vibrational spectra of corrolazine metal complexes (CzM) by density functional theory
作者: Wang, Hongming;  Yang, Chuanlu;  Zhang, Zhihong;  Wang, Meishan;  Han, Keli
通讯作者: 王红明
关键词: vibrations ;  DFT ;  corrolazine ;  molecular structure
刊名: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
发表日期: 2006-06-01
DOI: 10.1016/j.saa.2005.08.006
卷: 64, 期:3, 页:795-800
收录类别: SCI
文章类型: Article
部门归属: 11
项目归属: 1101
产权排名: 1;1
WOS标题词: Science & Technology ;  Technology
类目[WOS]: Spectroscopy
研究领域[WOS]: Spectroscopy
英文摘要: The ground-state geometries, electronic structures and vibrational frequencies of metal corrolazine complexes, CzM (M = Mn, Co, Ni and Fe) have been studied using B3LYP/6-311g(d) method. The molecular geometries are sensitive to the species of the metal, and the bond length of the M_N is increase with the metal atom radii. The ground-state electronic structures indicate that there are strong interactions between dx2-y2 of the metal fragments and the corrolazine fragments. The calculations also indicate that the CzNi is the stabilest among the four metal corrolazine complexes. Vibrational frequencies of these metal corrolazine complexes were also calculated and were assigned to the local coordinates of the corrolazine ring, which reveals the some common feature of the molecular vibrations of the metal corrolazine complexes as four-coordination metallocorrolazines. (c) 2005 Elsevier B.V. All rights reserved.
关键词[WOS]: ELECTRONIC-STRUCTURE ;  FREE PORPHYRAZINE ;  CHEMICAL-SHIFT ;  PHTHALOCYANINE ;  MAGNESIUM ;  METALLOPORPHYRINS ;  NAPHTHALOCYANINE ;  SPECTROSCOPY ;  PORPHYRINS
语种: 英语
原文出处: 查看原文
WOS记录号: WOS:000237843100036
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/93701
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, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian, Peoples R China
2.Yantai Normal Univ, Dept Phys, Yantai, Shangdong, Peoples R China

Recommended Citation:
Wang, Hongming,Yang, Chuanlu,Zhang, Zhihong,et al. The molecular structure and vibrational spectra of corrolazine metal complexes (CzM) by density functional theory[J]. SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,2006,64(3):795-800.
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