ON A QUANTUM-CHEMICAL INTERPRETATION OF MOLECULAR CONNECTIVITY INDEXES FOR CONJUGATED HYDROCARBONSстатья
Информация о цитировании статьи получена из
Web of Science
Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 29 мая 2015 г.
Аннотация:The topological indices (TIs)-invariants of weighted molecular graphs representing the chemical structures-are widely used as molecular descriptors in quantitative structure-property relationships (QSPR). The essential disadvantage of the TIs-method in QSPR is the absence of any physical-chemical interpretation of the majority of TIs used in QSPR. This leads to problems in the choice of TIs and justification of the obtained correlations, the ''TIs-property''. In the present paper a quantum chemical interpretation of connectivity TIs widely used in QSPR for some classes of conjugated hydrocarbons is suggested. The results obtained justify using these TIs in QSPR for such compounds.