The Correlation between Molecular Graph Properties and Vibrational Frequencies

Abstract

It seems that the general applicability of the quantum theory of atoms in molecules (QTAIM) on<br />characterizing the bonded interactions is still questionable even afier 30 years since its formulation. For<br />demonstrating the generality of bonding schemes in QTA IM, ea( isomers were chosen as the model<br />systems and the results from molecular charge density analysis and vibrational normal modes were<br />compared to each other. It was demonstrated that the mathematical properties of the elements of molecular<br />graph, derived from charge density analysts, have (m excellent correlation with the properties of the<br />vibrational normal modes. The excellent correlation among four different indices of chemical bond i.e. inter<br />nuclear distances, th.QTAIM bond orders (q)<br /><br />