The geometry structures of 6 triazolone compounds containing benzenesulfonic amide were fully optimized with DFT （Density Functional Theory） method at the B3LYP/6-31G level, and the structural and electronic paramet...The geometry structures of 6 triazolone compounds containing benzenesulfonic amide were fully optimized with DFT （Density Functional Theory） method at the B3LYP/6-31G level, and the structural and electronic parameters of the compounds were calculated. The hydrophobic and topological parameters of the title compounds were calculated by HyperChem software. The mono- and bi-parametric models between the parameters and biological activity of the compounds were analyzed by Multiple Linear Regression method based on Hansch-Fujita model. The results show that the activities of the title compounds were increased with higher hydrophobic property logP and molecular volume V, lower molecular energy ETOTAL and electronegative of benzene ring Qph.展开更多
Two 1,3-alternate thiacalix[4]arene derivatives bearing amide groups, 1,3-alternate p-tert-butylthiacalix[4]arene tetraamide （4）, and 1,3-alternate p-H-thiacalix[4]arene tetraamide （6） were prepared, and their cry...Two 1,3-alternate thiacalix[4]arene derivatives bearing amide groups, 1,3-alternate p-tert-butylthiacalix[4]arene tetraamide （4）, and 1,3-alternate p-H-thiacalix[4]arene tetraamide （6） were prepared, and their crystal structures were determined by single-crystal X-ray diffraction method. The steric hindrances posed by tert-butyl groups play an important part in the synthesis and the self-assembly of the two compounds. Compound 6 was synthesized from the corresponding ester, which was obtained by the reaction of acid chloride with ammonia. In the crystal structure, compound 4 presents a highly symmetric molecular structure, while for compound 6, because of absence of tert-butyl groups, it presents a more flexible molecular structure.展开更多
基金This work was supported by talents in University (NCET-04-0649)the Natural Science Foundation of Shandong Province (Y2006B07, Z2006B01)
文摘The geometry structures of 6 triazolone compounds containing benzenesulfonic amide were fully optimized with DFT （Density Functional Theory） method at the B3LYP/6-31G level, and the structural and electronic parameters of the compounds were calculated. The hydrophobic and topological parameters of the title compounds were calculated by HyperChem software. The mono- and bi-parametric models between the parameters and biological activity of the compounds were analyzed by Multiple Linear Regression method based on Hansch-Fujita model. The results show that the activities of the title compounds were increased with higher hydrophobic property logP and molecular volume V, lower molecular energy ETOTAL and electronegative of benzene ring Qph.
基金Supported by the National Natural Science Foundation of China(20772092)the Hubei Province Natural Science Fund for Distinguished Young Scholars(2007ABB021)
文摘Two 1,3-alternate thiacalix[4]arene derivatives bearing amide groups, 1,3-alternate p-tert-butylthiacalix[4]arene tetraamide （4）, and 1,3-alternate p-H-thiacalix[4]arene tetraamide （6） were prepared, and their crystal structures were determined by single-crystal X-ray diffraction method. The steric hindrances posed by tert-butyl groups play an important part in the synthesis and the self-assembly of the two compounds. Compound 6 was synthesized from the corresponding ester, which was obtained by the reaction of acid chloride with ammonia. In the crystal structure, compound 4 presents a highly symmetric molecular structure, while for compound 6, because of absence of tert-butyl groups, it presents a more flexible molecular structure.
