The Correlation between Molecular Graph Properties and Vibrational Frequencies

محورهای موضوعی : Journal of Physical & Theoretical Chemistry

Gholarn Hossein Shafiee ¹ , Seyed Abdolreza Sadjadi ² , Jamshid Najafpour ³ , Hadi Shafice ⁴

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تاریخ دریافت : 1394/03/02 تاریخ پذیرش : 1394/03/02 تاریخ انتشار : 1388/05/10

کلید واژه: Molecular graph, RES, Vibrational Normal Mode,

چکیده مقاله :

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)