【作者】 丁晓琴； 丁俊杰； 李大禹； 孙杨； 陈冀胜；

【Author】 Ding Xiaoqin~a,Ding Junjie~a,Li Dayu~a,Sun Yang~b,Chen Jisheng~a aBeijing Institute of Pharmaceutical Chemistry,bInstitute of Chemical Defense,Beijing,102205

【机构】 北京药物化学研究所； 防化指挥工程学院；

【摘要】 <正>有机化合物的热分解稳定性与化合物或药物的储存期密切相关,通常分子的稳定性由热分析方法(TG,DTG,TGA,DSC等)实验测定。由于计算机技术和理论有机化学的发展,越来越多的化学工作者,利用量子理论计算或理论与实验相结合的方法等,来预测药物热分解稳定性、热解机制及热分解动力学性质。其中有机化合物的结构与活性(QSAR)、结构与性能更多还原

【Abstract】 Density functional theory(DFT) calculations at the B3LYP/6-31G+(d,p) level were carried out for random selecting compounds 32 in training set and 43 in test set after determing the experimental half decomposition temperature Td(l/2) or partially from literature.The calculated quantum chemical descriptors were used to construct quantitative structure-property relationship(QSPR) models of quadrupole moments(Qii) parameters with the molar thermal decomposition function Yd(l/2).The equation of QSPR is Yd(1/2)=-8.31428-1.29588Qii with training sets possessing correlation coefficients of 0.99641.Further the proposed model is validated by 43 compounds in test sets with correlation coefficient of 0.9237 between predication and experiment Td and 0.99298 between predication and experiment Yd.The developed equation can be used in the prediction of heat decomposition stability for new designed or synthesized compounds in virtual screening.更多还原