The Correlation between Molecular Graph Properties and Vibrational Frequencies
الموضوعات : Journal of Physical & Theoretical ChemistryGholarn Hossein Shafiee 1 , Seyed Abdolreza Sadjadi 2 , Jamshid Najafpour 3 , Hadi Shafice 4
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الکلمات المفتاحية: Molecular graph, RES, Vibrational Normal Mode,
ملخص المقالة :
It seems that the general applicability of the quantum theory of atoms in molecules (QTAIM) oncharacterizing the bonded interactions is still questionable even afier 30 years since its formulation. Fordemonstrating the generality of bonding schemes in QTA IM, ea( isomers were chosen as the modelsystems and the results from molecular charge density analysis and vibrational normal modes werecompared to each other. It was demonstrated that the mathematical properties of the elements of moleculargraph, derived from charge density analysts, have (m excellent correlation with the properties of thevibrational normal modes. The excellent correlation among four different indices of chemical bond i.e. internuclear distances, th.QTAIM bond orders (q)
