Structures and spectroscopic properties of nonperipherally and   peripherally substituted metal-free phthalocyanines: A substitution   effect study based on density functional theory calculations

doi:10.1016/j.jmgm.2010.09.003

CORC > 北京大学 > 化学与分子工程学院

	Structures and spectroscopic properties of nonperipherally and peripherally substituted metal-free phthalocyanines: A substitution effect study based on density functional theory calculations
	Zhong, Aimin ; Zhang, Yuexing ; Bian, Yongzhong
刊名	分子图示法与模型杂志
	2010
关键词	Metal-free phthalocyanine Density functional theory Substitution effect Electronic structure Spectroscopic property RARE-EARTH COMPLEXES RAY CRYSTAL-STRUCTURE MICROWAVE IRRADIATION OPTICAL-PROPERTIES LEAD COMPLEXES METALLOPHTHALOCYANINES ELECTROCHEMISTRY MACROCYCLES MOIETIES NANOSTRUCTURES
DOI	10.1016/j.jmgm.2010.09.003
英文摘要	The molecular structures, molecular orbitals, atomic charges, electronic absorption spectra, and infrared (IR) and Raman spectra of a series of substituted metal-free phthalocyanine compounds with four (1, 3, 5, 7) or eight (2, 4, 6, 8) methoxyl (1, 2, 5, 6) or methylthio groups (3, 4, 7, 8) on the nonperipheral (1-4) or peripheral positions (5-8) of the phthalocyanine ring are studied by density functional theory (DFT) and time-dependent OFT (TO-OFT) calculations. The calculated structural parameters and simulated electronic absorption and IR spectra are compared with the X-ray crystallography structures and the experimentally observed electronic absorption and IR spectra of the similar molecules, and good agreement between the calculated and experimental results is found. The substitution of the methoxyl or methylthio groups at the nonperipheral positions of the phthalocyanine ring has obvious effects on the molecular structure and spectroscopic properties of the metal-free phthalocyanine. Nonperipheral substitution has a more significant influence than peripheral substitution. The substitution effect increases with an increase in the number of substituents. The methylthio group shows more significant influence than the methoxyl group, despite the stronger electron-donating property of the methoxyl group than the methylthio group. The octa-methylthio-substituted metal-free phthalocyanine compounds have nonplanar structures whose low-lying occupied molecular orbitals and electronic absorption spectra are significantly changed by the substituents. The present systematical study will be helpful for understanding the relationship between structures and properties in phthalocyanine compounds and designing phthalocyanines with typical properties. (C) 2010 Elsevier Inc. All rights reserved.; Biochemical Research Methods; Biochemistry & Molecular Biology; Computer Science, Interdisciplinary Applications; Crystallography; Mathematical & Computational Biology; SCI(E); PubMed; 12; ARTICLE; 3; 470-480; 29
语种	英语
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/150048]
专题	化学与分子工程学院
推荐引用方式 GB/T 7714	Zhong, Aimin,Zhang, Yuexing,Bian, Yongzhong. Structures and spectroscopic properties of nonperipherally and peripherally substituted metal-free phthalocyanines: A substitution effect study based on density functional theory calculations[J]. 分子图示法与模型杂志,2010.
APA	Zhong, Aimin,Zhang, Yuexing,&Bian, Yongzhong.(2010).Structures and spectroscopic properties of nonperipherally and peripherally substituted metal-free phthalocyanines: A substitution effect study based on density functional theory calculations.分子图示法与模型杂志.
MLA	Zhong, Aimin,et al."Structures and spectroscopic properties of nonperipherally and peripherally substituted metal-free phthalocyanines: A substitution effect study based on density functional theory calculations".分子图示法与模型杂志 (2010).