用分子子图法计算硝基呋咱化合物的生成热

用新的分子子图法计算硝基呋咱类化合物的生成热,将呋咱基团视为母体,即基子图项;硝基、叠氮基、甲基、氰基拆分为一个个原子,从原子的角度来分分子子图,将碳、氢、氧、氮原子视为取代基,即亚子图项.同时考虑呋咱基团的个数,考虑1位、 2位、 3位、 4位上碳、氢、氧、氮原子及双键、叁键对生成热的影响,还考虑不饱和度、总硝基个数、环的个数(除呋咱环)、氮氮及氮氧双键的个数对生成热的影响.用这种新的分子子图编码方法,对硝基呋咱化合物的生成热进行了拟合和预估,取得了满意的结果,其回归方程的相关系数达到了0.9954.

Estimation and Prediction on Heats of Formation for Nitro Furazan Series Compounds with Novel Molecular Subgraph

The molecular structure of nitro furazan compounds was described by a nove molecular sub-graph. In this coding method, furazan is considered to be the main-grap and cyano-are dismembered into atoms such as carbon, hydrogen, oxygen and nitrog atoms), which are the sub-graph. For a furazan compound, the formation heat is depend carbon-carbon double ortriple bond, the numbers of nitryl, ring (unless furazan ring), n gen double bound, and soon. It has been shown that there exists very good correlation be tion heats of nitro furazan compounds. The correlation coefficient (R) of MLR equation f relation(QSPR) on the formation heats nitro furazan compounds is 0.9954.