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首页> 外文期刊>Journal of theoretical & computational chemistry >QSPR MODELING OF ENTHALPIES OF FORMATION FROM ELEMENTS OF COORDINATION COMPOUNDS BY CORRELATION WEIGHTING OF NEAREST NEIGHBORING CODES
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QSPR MODELING OF ENTHALPIES OF FORMATION FROM ELEMENTS OF COORDINATION COMPOUNDS BY CORRELATION WEIGHTING OF NEAREST NEIGHBORING CODES

机译:最近邻码相关权重配位化合物元素的QSPR建模

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摘要

We have obtained the enthalpies of formation from elements of a representative set of 158 coordination compounds resorting to the QSPR theory. The basic variables to determine the regression equations are the correlation weights of the nearest neighboring codes. Both linear and quadratic fitting relationships were determined as well as an optimal exponent method. Statistical parameters are quite satisfactory and they show the suitability of this sort of methodology to predict molecular enthalpies of formation.
机译:我们已经从一个代表性的158个协调化合物的元素中获得了焓的形成,诉诸QSPR理论。 确定回归方程的基本变量是最近相邻代码的相关权重。 确定线性和二次拟合关系以及最佳指数方法。 统计参数非常令人满意,并且它们表明这种方法的适用性预测形成的分子焓。

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