ABOUT NEW APPROACH TO STUDY OF QUANTITATIVE STRUCTURE-PROPERTY RELATIONSHIPS AND ALGORITHMS FOR THE CALCULATION OF MOLECULAR DESCRIPTORS OF MOLECULE - ION PAIRS
A new approach to QSPR-modeling involves the calculation of molecular quantum-chemical and geometrical descriptors for pairs of molecules and related ions. The values of molecular descriptors are calculated both for the structures of molecules that make up database and for related ions and as difference between the corresponding descriptors of molecule and ion. This approach allows to find a quantitative assessment of the properties of molecules that can not be determined based on the structure of the molecule in a stationary state. The aim of the study is to eliminate uncertainty in the procedure of descriptors calculation for aromatic and aliphatic hydrocarbons. In the most effective algorithm of calculating of molecular descriptors all molecules having electron donor atoms are treated in pair with the corresponding cation, where the added hydrogen atom is attached to the heteroatom, hydrocarbon molecules are treated in pair with the corresponding anion where one of hydrogen atoms of initial molecule is removed.