Synthesis and quantum-chemistry analysis on novel triazole compounds containing ester group
Li Wei-Hua1,2; Wei Qing-Li1; He Fu-Jin1; Gao Jun1; Zhang Shu-Sheng1
2008
发表期刊CHINESE JOURNAL OF STRUCTURAL CHEMISTRY
ISSN0254-5861
卷号27期号:3页码:350-356
文章类型Article
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.
关键词Triazole Compounds Ester Group Synthesis Dft
学科领域Chemistry, Inorganic & Nuclear ; Crystallography
收录类别SCI
语种英语
WOS记录号WOS:000254484400018
引用统计
被引频次:1[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.qdio.ac.cn/handle/337002/5172
专题海洋环境腐蚀与生物污损重点实验室
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
第一作者单位中国科学院海洋研究所
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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.
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