Study of the nonlinear optical properties of 4-nitroaniline type compounds by density functional theory calculations: Towards new NLO materials
In the present work, the values of dipolar moment, linear polarizability, first hyperpolarizability, energies of electronic hyperconjugation, and HOMO-LUMO gaps were determined for investigate the nonlinear optical properties of 18 4-nitroaniline type compounds. For this purpose, the finite field ap...
- Autores:
-
Figueredo López, S.
Páez Meza, M.
Torres Hoyos, Francisco José
- Tipo de recurso:
- Article of journal
- Fecha de publicación:
- 2023
- Institución:
- Universidad Cooperativa de Colombia
- Repositorio:
- Repositorio UCC
- Idioma:
- OAI Identifier:
- oai:repository.ucc.edu.co:20.500.12494/50340
- Acceso en línea:
- https://doi.org/10.1016/j.comptc.2018.04.016
https://www.scopus.com/inward/record.uri?eid=2-s2.0-85046343533&doi=10.1016%2fj.comptc.2018.04.016&partnerID=40&md5=e97cd2bc53bc82830df9da294c2a1040
https://hdl.handle.net/20.500.12494/50340
- Palabra clave:
- 4-NITROANILINE
DFT
HYPERPOLARIZABILITY
NBO ANALYSIS
NONLINEAR OPTICAL PROPERTIES
POLARIZABILITY
- Rights
- openAccess
- License
- http://purl.org/coar/access_right/c_abf2