A topological approach to the correlation of standard formation enthalpy with path index of benzenes derivatives期刊界 All Journals 搜尽天下杂志传播学术成果专业期刊搜索期刊信息化学术搜索

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A topological approach to the correlation of standard formation enthalpy with path index of benzenes derivatives

Authors:	Li Liang-chao Ni Cai-hua Lin Qiu-yue

Institution:	(1) Department of Chemistry, Insititute of Physical Chemistry, Zhejiang Normal University, 321004 Jinhua, Zhejiang, China;(2) Department of Chemistry, Jingzhou Normal College, 434100 Jingzhou, Hubei, China

Abstract:	A mathematical model formulated as $\Delta _{\user2{f}} H_m^\theta \left( g \right) = a + \sum\limits_{i = 1}^5 {b_i p_i } \left( {i \ne 2} \right)$ was constructed for the relationship between standard formation enthalpy $\Delta _{\user2{f}} H_m^\theta \left( g \right)$ and path indexP _i of substituted benzenes derivatives. An empiric equation for the calculation of $\Delta _{\user2{f}} H_m^\theta \left( g \right)$ was worked out. The calculated values of standard formation enthalpy based on this model are excellently consistent with those from experimental for 55 organic compounds. The model is shown to be simple and of practical usefulness, particularly when required experimental data are unavailable. Foundation item: Supported by the Natural Science Foundation of Hubei Education Committee (99C069) Biography: Li Liang-chao( 1958-). male, Professor, research direction; calculating chemistry.

Keywords:	benzene derivative standard formation enthal-py path index
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