Synthesis and quantum-chemistry analysis on novel triazole compounds containing ester group

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	Synthesis and quantum-chemistry analysis on novel triazole compounds containing ester group
	Li Wei-Hua 1,2; Wei Qing-Li 1; He Fu-Jin 1; Gao Jun 1; Zhang Shu-Sheng 1
刊名	CHINESE JOURNAL OF STRUCTURAL CHEMISTRY
	2008
卷号	27 期号:3 页码:350-356
关键词	Triazole Compounds Ester Group Synthesis Dft
ISSN号	0254-5861
文献子类	Article
英文摘要	Nine novel triazole compounds containing ester group were designed and synthesized. Their structures were confirmed by elemental, H-1 NMR and IR analyses, and optimized by means of DFT (Density Functional Theory) method at the B3LYP/6-31G* level. Based on the quantum-chemical calculation results and the Pearson coefficients between FA and quantumchemical parameters, V, LogP, MR and E-HOMO are shown to be the important relative factors which affect FA of the title compounds.; Nine novel triazole compounds containing ester group were designed and synthesized. Their structures were confirmed by elemental, H-1 NMR and IR analyses, and optimized by means of DFT (Density Functional Theory) method at the B3LYP/6-31G* level. Based on the quantum-chemical calculation results and the Pearson coefficients between FA and quantumchemical parameters, V, LogP, MR and E-HOMO are shown to be the important relative factors which affect FA of the title compounds.
学科主题	Chemistry, Inorganic & Nuclear ; Crystallography
语种	英语
WOS记录号	WOS:000254484400018
公开日期	2010-12-24
内容类型	期刊论文
源URL	[http://ir.qdio.ac.cn/handle/337002/5173]
专题	海洋研究所_海洋腐蚀与防护研究发展中心
作者单位	1.Qingdao Univ Sci & Technol, Coll Chem & Mol Engn, Minist Educ, Key Lab Eco Chem Engg, Qingdao 266042, Peoples R China 2.Chinese Acad Sci, Inst Oceanol, Qingdao 266071, Peoples R China
推荐引用方式 GB/T 7714	Li Wei-Hua,Wei Qing-Li,He Fu-Jin,et al. Synthesis and quantum-chemistry analysis on novel triazole compounds containing ester group[J]. CHINESE JOURNAL OF STRUCTURAL CHEMISTRY,2008,27(3):350-356.
APA	Li Wei-Hua,Wei Qing-Li,He Fu-Jin,Gao Jun,&Zhang Shu-Sheng.(2008).Synthesis and quantum-chemistry analysis on novel triazole compounds containing ester group.CHINESE JOURNAL OF STRUCTURAL CHEMISTRY,27(3),350-356.
MLA	Li Wei-Hua,et al."Synthesis and quantum-chemistry analysis on novel triazole compounds containing ester group".CHINESE JOURNAL OF STRUCTURAL CHEMISTRY 27.3(2008):350-356.