Synthesis and Quantum-chemistry Analysis on Novel Triazole Compounds Containing Ester Group

摘要

cqvip: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 quantum-chemical parameters, V, LogP, MR and EHOMO are shown to be the important relative factors which affect FA of the title compounds.