Acta Chimica Sinica ›› 2000, Vol. 58 ›› Issue (11): 1353-1357. Previous Articles     Next Articles

Original Articles

一个新的分子电性距离矢量(MEDV)

刘树深;刘堰;李志良;蔡绍皙   

  1. 桂林工学院应用化学系.桂林(541000);重庆大学生物工程学院
  • 出版日期:2000-11-15 发布日期:2000-11-15

A novel molecular electronegativity-distance vector (MEDV)

Liu Shushen;Liu Yan;Li Zhiliang;Cai Shaoxi   

  1. Guilin Inst Tech., Dept Appl Chem.Guilin(541000)
  • Online:2000-11-15 Published:2000-11-15

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.

Key words: ALKANE, ALCOHOL, POLYNUCLEAR ATOMATIC HYDROCARBON P

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