| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1405351 | Journal of Molecular Structure | 2013 | 11 Pages |
Abstract
⺠Natural bond orbital (NBO) used to elucidate inter-, intra- molecular interactions. ⺠NLO of the material is confirmed by the first hyperpolarizability caculations. ⺠electronegativity, chemical hardness and electrophilicity index were calculated. ⺠NBO atomic charges confirm the site of intramolecular interaction. ⺠Combined experimental and theoretical wavenumbers are assigned to various modes of vibrations.
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Authors
A. Nataraj, V. Balachandran, T. Karthick,