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...

Full description

Autores:

Figueredo López, S.
Páez Meza, M.
Torres Hoyos, Francisco José

Tipo de recurso:

Article of journal

Fecha de publicación:

2018

Institución:

Universidad Cooperativa de Colombia

Repositorio:

Repositorio UCC

Idioma:

OAI Identifier:

oai:repository.ucc.edu.co:20.500.12494/41432

Acceso en línea:

https://doi.org/10.1016/j.gamo.2016.07.004
https://hdl.handle.net/20.500.12494/41432

Palabra clave:

4-Nitroaniline
DFT
Hyperpolarizability
NBO analysis
Nonlinear optical properties
Polarizability

Rights

closedAccess

License

http://purl.org/coar/access_right/c_14cb