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The molecular structure and vibrational spectra of corrolazine metal complexes (CzM) by density functional theory

文献类型：期刊论文

作者Wang, Hongming; Yang, Chuanlu; Zhang, Zhihong; Wang, Meishan; Han, Keli
刊名spectrochimica acta part a-molecular and biomolecular spectroscopy
出版日期2006-06-01
卷号64期号:3页码:795-800
关键词vibrations DFT corrolazine molecular structure
产权排序1;1
通讯作者王红明
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.
WOS标题词science & technology ; technology
类目[WOS]spectroscopy
研究领域[WOS]spectroscopy
关键词[WOS]electronic-structure ; free porphyrazine ; chemical-shift ; phthalocyanine ; magnesium ; metalloporphyrins ; naphthalocyanine ; spectroscopy ; porphyrins
收录类别SCI
原文出处true
语种英语
WOS记录号WOS:000237843100036
公开日期2010-11-30
源URL[http://159.226.238.44/handle/321008/93701]  
专题大连化学物理研究所_中国科学院大连化学物理研究所
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
推荐引用方式
GB/T 7714		 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.
APA Wang, Hongming,Yang, Chuanlu,Zhang, Zhihong,Wang, Meishan,&Han, Keli.(2006).The molecular structure and vibrational spectra of corrolazine metal complexes (CzM) by density functional theory.spectrochimica acta part a-molecular and biomolecular spectroscopy,64(3),795-800.
MLA Wang, Hongming,et al."The molecular structure and vibrational spectra of corrolazine metal complexes (CzM) by density functional theory".spectrochimica acta part a-molecular and biomolecular spectroscopy 64.3(2006):795-800.

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来源：大连化学物理研究所

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