Spectral, NBO, NLO, NCI, aromaticity and charge transfer analyses of anthracene-9,10-dicarboxaldehyde by DFT

Spectral, NBO, NLO, NCI, aromaticity and charge transfer analyses of anthracene-9,10-dicarboxaldehyde by DFT

Anthracene-9,10-dicarboxaldehyde (ADCA) is a polynuclear aromatic compound that has a planar structure with double bonds which are in conjugation. The molecule is subjected to theoretical investigation with DFT/B3LYP/6-311++G(d,p) basis set to find out the electronic structural properties and stabil...

Descripción completa

Guardado en:
Detalles Bibliográficos
Autores principales: J. Jebasingh Kores, I. Antony Danish, T. Sasitha, J. Gershom Stuart, E. Jimla Pushpam, J. Winfred Jebaraj
Formato: article
Lenguaje:EN
Publicado: Elsevier 2021
Materias:
Anthracene-9,10-dicarboxaldehyde
DFT
Docking
NBO
Non-covalent interaction
HOMA
Science (General)
Q1-390
Social sciences (General)
H1-99
Acceso en línea:https://doaj.org/article/a6925f25f8fd453a89180ad9ba92a1d3
Etiquetas: Agregar Etiqueta
Sin Etiquetas, Sea el primero en etiquetar este registro!

Internet

https://doaj.org/article/a6925f25f8fd453a89180ad9ba92a1d3

Ejemplares similares