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拓扑指数mF及其对无机物理化性质的预测
引用本文:徐士友.拓扑指数mF及其对无机物理化性质的预测[J].上海大学学报(自然科学版),2004,10(2):202-207.
作者姓名:徐士友
作者单位:巢湖学院,化学系,安徽,238000
摘    要:受Randic分子连接性拓扑指数的启发,该文构建了价电子平均吸引能拓扑指数^mF.用其0,1阶指数^0F、^1F与P区无机氢化物的pKa1值、20种碱金属卤化物的晶格能U、生成焓△rHm、水化能△rGm^θ和核间距R0关联,拟合的回归方程的相关系(指)数分别为0.9958(0.9960)、0.9966(0.9986)、0.9763(0.9840)、0.9766(0.9815)和0.9969(0.9969),满足优级或良级标准,预测取得了较好的结果.

关 键 词:价电子平均吸引能  拓扑指数  相关性  无机氢化物  晶格能  生成焓  离子水化能
文章编号:1007-2861(2004)02-0202-06
修稿时间:2003年5月13日

Topological Index mF of Inorganic Compounds and Prediction of Physico-chemical Properties
XU Shi-you.Topological Index mF of Inorganic Compounds and Prediction of Physico-chemical Properties[J].Journal of Shanghai University(Natural Science),2004,10(2):202-207.
Authors:XU Shi-you
Abstract:Based on the topological index ()~ mX of the Randic molecular connection, the author proposes in this paper the topological index ()~ mF by introducing average attractive energy of valence electron. (Using) their zero and first-order indices, some regression equations of pKa_1 of inorganic hydrides are set up, consisting of lattice energy, enthalpy of formation, hydrated energy, and internuclear distance bond length of 20 kinds of alkali halides. Their relative coefficient (index) differences are 0.995 8 ((0.996 0)), 0.996 6 (0.998 6), 0.976 3 (0.984 0), 0.976 6 (0.981 5) and 0.996 9 (0.996 9), (respectively,) meeting the standards of "good" or "excellent".
Keywords:average attracting energy of valence electron  topological index  inorganic hydrides  lattice energy  enthalpy of formation  ion hydrated energy  internuclear distance bond length
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