| 用分子子图法计算硝基呋咱化合物的生成热 |
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| 引用本文： | 刘剑洪,田德余,洪伟良,黄祺超. 用分子子图法计算硝基呋咱化合物的生成热[J]. 化学物理学报(中文版), 2002, 15(5): 351-356. DOI: 10.1088/1674-0068/15/5/351-356 |
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| 作者姓名： | 刘剑洪 田德余 洪伟良 黄祺超 |
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| 作者单位： | 深圳大学师范学院化学及生物学系,深圳,518060 |
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| 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.
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| 关 键 词： | 分子子图 硝基呋咱 生成热 |
Estimation and Prediction on Heats of Formation for Nitro Furazan Series Compounds with Novel Molecular Subgraph |
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| Liu Jianhong,Tian Deyu,Hong Weiliang,Huang Qichao. Estimation and Prediction on Heats of Formation for Nitro Furazan Series Compounds with Novel Molecular Subgraph[J]. Chinese Journal of Chemical Physics, 2002, 15(5): 351-356. DOI: 10.1088/1674-0068/15/5/351-356 |
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| Authors: | Liu Jianhong Tian Deyu Hong Weiliang Huang Qichao |
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| 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. |
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| Keywords: | QSPR |
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