一个新的分子电性距离矢量(MEDV)

A Novel Molecular Electronegativity-Distance Vector (MEDV)

有机化合物通常由电性各异的碳、氢、氧、氮、硫等元素以共价键相互连接而成.我们提出一个称为分子电性距离矢量(简称MEDV)的新描述子来表征有机分子结构.以含有环、饱和与不饱和键及碳氧氮等元素的色氨酸分子为例,说明构建MEDV的基本方法.开发设计了计算有机分子MEDV的True BASIC语言程序.不借用其他任何描述子,仅用MEDV建立了烷、醇、多环芳烃等多种有机化合物包括沸点、密度、保留指数等多种性质的定量结构-性质相关(QSPR)模型,相关系数均达0.98以上.

A novel structural descriptor, called molecular electronegativity - distance vector (MEDV), is developed to describe the structure of an organic compound consisting of carbon, hydrogen, oxygen, nitrogen, sulphur and so on. Using tryptophan as an example, which contains element C, H, N and O and a five -membered and a six - membered ring and diverse chemical bonds, a procedure for calculating MEDV of the molecule is illustrated and a computer program written in True BASIC language is devised. The novel MEDV descriptor can be used alone to study the quantitative structure - property relationship (QSPR) of many properties such as boiling point, critical temperature, retention index, and so on for some types of organic compounds including alkanes, alcohols and polycyclic aromatic hydrocarbons.