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 .995 4 .

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 novel coding method on the basis of molecular sub-graph. In this coding method, furazan is considered to be the main-graph, and nitro-, azido-, metho-, and cyano- are dismembered into atoms such as carbon, hydrogen, oxygen and nitrogen (the so called dismembered atoms), which are the sub-graph. For a furazan compound, the formation heat is dependent on the dismembered atoms, carbon-carbon double or triple bond, the numbers of nitryl, ring (unless furazan ring), nitrogen-nitrogen or nitrogen-oxygen double bound, and so on. It has been shown that there exists very good correlation between the coding and the formation heats of nitro furazan compounds. The correlation coefficient (R) of MLR equation for quantitative structure-property relation(QSPR) on the formation heats nitro furazan compounds is 0.9954.