1Department of Chemistry, M.L.K. (P.G.) College, Balrampur, U.P., India
2Department of Chemistry, Bareilly College, Bareilly, U. P., India
Online published on 15 September, 2023.
Quantitative structure activity relationship (QSPR) models of 75 alkane derivatives were created using quantum chemical descriptors. For molecular modelling and geometry optimization, the CA Cheprogramme was employed. Using the PM3 approach, MOPAC2002 estimated the values of several quantum chemical descriptors. The boiling points of alkane derivatives may be predicted very precisely throughout this investigation based on the cross validation coefficient and correlation coefficient results. Better results are obtained when total energy is combined with additional quantum chemical descriptors.
Derivatives of alkane, QSPR, Quantum Chemical Descriptors, Correlation Coefficient, PM3
