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...

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Bibliographic Details
Main Authors: J. Jebasingh Kores, I. Antony Danish, T. Sasitha, J. Gershom Stuart, E. Jimla Pushpam, J. Winfred Jebaraj
Format: Article
Language:English
Published: Elsevier 2021-11-01
Series:Heliyon
Subjects:
Anthracene-9,10-dicarboxaldehyde
DFT
Docking
NBO
Non-covalent interaction
HOMA
Online Access:http://www.sciencedirect.com/science/article/pii/S2405844021024804

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