| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 7673049 | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy | 2014 | 49 Pages |
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.
Related Topics
Physical Sciences and Engineering
Chemistry
Analytical Chemistry
Authors
T. Gnanasambandan, S. Gunasekaran, S. Seshadri,