Synthesis and Quantum-chemistry Analysis on Novel Triazole Compounds Containing Ester Group |
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| Authors: | LI Wei-Hua WEI Qing-Li HE Fu-Jin GAO Jun ZHANG Shu-Sheng |
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| Institution: | 1. Key Laboratory of Eco-chemical Engineering,Ministry of Education;College of Chemistry and Molecular Engineering, Qingdao University of Science and Technology,Qingdao 266042,China;Institute of Oceanology,The Chinese Academy of Sciences,Qingdao 266071,China
2. Key Laboratory of Eco-chemical Engineering,Ministry of Education;College of Chemistry and Molecular Engineering, Qingdao University of Science and Technology,Qingdao 266042,China |
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| Abstract: | Nine novel triazole compounds containing ester group were designed and synthesized.Their structures were confirmed by elemental,1H 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 EHOMO are shown to be the important relative factors which affect FA of the title compounds. |
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| Keywords: | triazole compounds ester group synthesis DFT |
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