Institutional Repository of Key Laboratory of Marine Environmental Corrosion and Bio-fouling, IOCAS
| 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
 |
| ISSN | 0254-5861 |
| 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 | |
| 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 |
| 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. |
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