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Estimation and Prediction on Heats of Formation for Nitro Furazan Series Compounds with Novel Molecular Subgraph
Liu Jianhong, , ,, Tian Deyu, Hong Weiliang, Huang Qichao
Department of Chemistry and Biology, Normal College, Shenzhen University, Shen 518060
Abstract:
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.
Key words:  Molecular subgraph, QSPR, Nitro furazan compounds, Heats of formation
FundProject:
附件
用分子子图法计算硝基呋咱化合物的生成热
刘剑洪*, 田德余, 洪伟良, 黄祺超
深圳大学师范学院化学及生物学系,深圳,518060
摘要:
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.
关键词:  分子子图  QSPR  硝基呋咱  生成热
DOI:10.1088/1674-0068/15/5/351-356
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