Article ID Journal Published Year Pages File Type
7673049 Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 2014 49 Pages PDF
Abstract
A complete vibrational analysis of PNA is performed by combining the experimental and theoretical information using Pulay's density functional theory (DFT) based on scaled quantum chemical approach. The calculated HOMO and LUMO energies show that charge transfer occur within the molecule. The geometrical parameters, harmonic vibrational frequencies and chemical shifts were compared with the experimental data of the molecule. The influences of various factors affecting the stability of the compound have been discussed.
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Physical Sciences and Engineering Chemistry Analytical Chemistry
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