The quantitative structure-activity relationship （QSAR） of 16 pyrazole compounds was studied by ab initio method at the HF/3-21G level using Guassian03 soft. The optimized structures together with some characteristi...The quantitative structure-activity relationship （QSAR） of 16 pyrazole compounds was studied by ab initio method at the HF/3-21G level using Guassian03 soft. The optimized structures together with some characteristic and electric parameters of the title compounds were obtained; some stereo-parameters were calculated by HyperChem software. Stepwise multiple regression method was adopted to establish bi- and tri-parametric models between biological activity and some parameters. The lager △E and logP, the higher biological activity; and the biological activity would be promoted with the smaller μ, QN and QPYRA. It provided a theory direction to synthesize some compounds with high activity.展开更多
Based on the ideas of coordination and design chemistry,we propose a new strategy to break through the limitation of the number of oxidizing acid radicals in energetic coordination compounds by preparing multi-functio...Based on the ideas of coordination and design chemistry,we propose a new strategy to break through the limitation of the number of oxidizing acid radicals in energetic coordination compounds by preparing multi-functional type energetic coordination compounds.Therefore,we creatively designed and prepared the ligand 5-amino-1-methyl-pyrazole-4-carbohydrazide(AMPZCA)and complex Cu(HAMPZCA)_(2)(ClO_(4))_(4)·2H_(2)O(ECCs-1).As expected,the structure of ECCs-1 was a double-type ionic-salt coordination compound,which was proved by IR,EA,and single-crystal XRD.Because of the special structural combination,ECCs-1 has more ClO_(4)^(−),higher OB value,and excellent detonation performance(D=7700 m s^(−1),P=27.9 GPa).In addition,ECCs-1 exhibits acceptable mechanical sensitivity due to the introduction of methyl groups in the ligand(IS=10 J,FS=40 N).Laser initiation and detonation initiation tests show that ECCs-1 has the potential to play a dual role as both primary and secondary explosives.展开更多
基金talents in University (NCET-04-0649)the Natural Science Foundation of Shandong Province (Y2006B07, Z2006B01)
文摘The quantitative structure-activity relationship （QSAR） of 16 pyrazole compounds was studied by ab initio method at the HF/3-21G level using Guassian03 soft. The optimized structures together with some characteristic and electric parameters of the title compounds were obtained; some stereo-parameters were calculated by HyperChem software. Stepwise multiple regression method was adopted to establish bi- and tri-parametric models between biological activity and some parameters. The lager △E and logP, the higher biological activity; and the biological activity would be promoted with the smaller μ, QN and QPYRA. It provided a theory direction to synthesize some compounds with high activity.
基金the projects of NSFC(22175025)for their generous financial support.
文摘Based on the ideas of coordination and design chemistry,we propose a new strategy to break through the limitation of the number of oxidizing acid radicals in energetic coordination compounds by preparing multi-functional type energetic coordination compounds.Therefore,we creatively designed and prepared the ligand 5-amino-1-methyl-pyrazole-4-carbohydrazide(AMPZCA)and complex Cu(HAMPZCA)_(2)(ClO_(4))_(4)·2H_(2)O(ECCs-1).As expected,the structure of ECCs-1 was a double-type ionic-salt coordination compound,which was proved by IR,EA,and single-crystal XRD.Because of the special structural combination,ECCs-1 has more ClO_(4)^(−),higher OB value,and excellent detonation performance(D=7700 m s^(−1),P=27.9 GPa).In addition,ECCs-1 exhibits acceptable mechanical sensitivity due to the introduction of methyl groups in the ligand(IS=10 J,FS=40 N).Laser initiation and detonation initiation tests show that ECCs-1 has the potential to play a dual role as both primary and secondary explosives.
