Application of quantum chemical descriptor in quantitative structure activity and structure property relationship

Various quantum chemical descriptors such as ionisation potential (I), elec tron affinity (A), quantum chemical hardness index (eta), softness index (S ), electronegativity (chi) and electrophilicity (omega) have been used in o rder to develop a possible quantitative structure-activity and structure-pr operty relationship (QSAR/QSPR) model for a series of alkanes. The correlat ion between 'I' and boiling point (BP) of alkanes (C-2-C-8) has been found to be -0.984. Among the six selected descriptors, linear relations derived from 'I' reproduce fairly better experimental values for all the selected m acroscopic properties. Hardness and softness indices exhibit acceptable cor relation for all the selected macroscopic properties. They show promising c orrelation for heat of formation thereby establishing the fact that hardnes s is a measure of stability of molecules. (C) 2000 Elsevier Science B.V. Al l rights reserved.