| Revista: | Brazilian journal of physics |
| Base de datos: | PERIÓDICA |
| Número de sistema: | 000389445 |
| ISSN: | 0103-9733 |
| Autores: | Premkumar, S1 Rekha, T.N2 Rajkumar, Beulah J.M2 Asath, R. Mohamed1 Jawahar, A3 Mathavan, T1 Benial, A. Milton Franklin1 |
| Instituciones: | 1Nadar Mahajana Sangam S.Vellaichamy Nadar College, Department of Physics, Madurai, Tamil Nadu. India 2Lady Doak College, Department of Physics, Madurai, Tamil Nadu. India 3Nadar Mahajana Sangam S.Vellaichamy Nadar College, Department of Chemistry, Madurai, Tamil Nadu. India |
| Año: | 2015 |
| Periodo: | Dic |
| Volumen: | 45 |
| Número: | 6 |
| Paginación: | 621-632 |
| País: | Brasil |
| Idioma: | Inglés |
| Tipo de documento: | Artículo |
| Enfoque: | Experimental, aplicado |
| Resumen en inglés | The conformational analysis of 2-amino-6- methoxy-3-nitropyridine molecule (AMNP) has been carried out using density functional theory calculations. The vibrational spectra of the molecule is simulated theoretically and compared experimentally, and the vibrational frequencies are assigned on the basis of potential energy distribution calculations. Electronic properties of the molecule derived from the theoretical ultraviolet–visible spectrum are validated experimentally. The higher non-linear optical activity of the molecule is indicated in the first-order hyperpolarizability calculations. The natural bond orbital and Mulliken atomic charge distribution analysis confirm intramolecular charge transfers and intramolecular interactions. The Frontier molecular orbitals are plotted, and the related molecular properties are calculated and discussed. The molecular electrostatic potential contour map is simulated. As the presence of intramolecular interactions and the associated charge transfers between the pyridine ring of AMNP molecule and the lone pair of oxygen is a common molecular feature of a pharmaceutical compound, this investigation paves the way for its possible biomedical applications. Further, the considerably higher nonlinear optical (NLO) activity of the molecule identified suggests its potential applications in the design of new optical materials |
| Disciplinas: | Física y astronomía |
| Palabras clave: | Física de materia condensada, Análisis conformacional, Teoría del funcional de la densidad (DFT), Espectro vibracional, Orbitales moleculares, 2-Amino-6-metoxi-3-nitropiridina |
| Keyword: | Physics and astronomy, Condensed matter physics, Conformational analysis, Density functional theory (DFT), Vibrational spectra, Molecular orbitals, 2-Amino-6-methoxy-3-nitropyridine |
| Texto completo: | Texto completo (Ver PDF) |
