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...

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Detalles Bibliográficos
Autores principales: Jebasingh Kores, J., Antony Danish, I., Sasitha, T., Gershom Stuart, J., Jimla Pushpam, E., Winfred Jebaraj, J.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Elsevier 2021
Materias:
Research Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8605071/
https://www.ncbi.nlm.nih.gov/pubmed/34825087
http://dx.doi.org/10.1016/j.heliyon.2021.e08377

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8605071/
https://www.ncbi.nlm.nih.gov/pubmed/34825087
http://dx.doi.org/10.1016/j.heliyon.2021.e08377

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