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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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:
DFT
NBO
Acceso en línea:https://doaj.org/article/a6925f25f8fd453a89180ad9ba92a1d3
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spelling oai:doaj.org-article:a6925f25f8fd453a89180ad9ba92a1d32021-12-02T05:02:55ZSpectral, NBO, NLO, NCI, aromaticity and charge transfer analyses of anthracene-9,10-dicarboxaldehyde by DFT2405-844010.1016/j.heliyon.2021.e08377https://doaj.org/article/a6925f25f8fd453a89180ad9ba92a1d32021-11-01T00:00:00Zhttp://www.sciencedirect.com/science/article/pii/S2405844021024804https://doaj.org/toc/2405-8440Anthracene-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 stability. Theoretical and experimental vibrational analyses are carried out. NBO studies predict that the molecule has high stability. NCI interaction studies reveal that Van der Waals force and steric effect are seen in the molecule. A shaded surface map with a projection of LOL analysis pointed out that electron depletion area is seen in this molecule. The tunnelling current is more in the boundary rings than the central ring. It is docked with the protein 4COF and the binding energy is found to be -6.6 kcal/mol. Electrons excitation analysis is performed and found that local excitation takes place for the lowest five excitations. The aromaticity of the molecule is also thoroughly investigated.J. Jebasingh KoresI. Antony DanishT. SasithaJ. Gershom StuartE. Jimla PushpamJ. Winfred JebarajElsevierarticleAnthracene-9,10-dicarboxaldehydeDFTDockingNBONon-covalent interactionHOMAScience (General)Q1-390Social sciences (General)H1-99ENHeliyon, Vol 7, Iss 11, Pp e08377- (2021)
institution DOAJ
collection DOAJ
language EN
topic Anthracene-9,10-dicarboxaldehyde
DFT
Docking
NBO
Non-covalent interaction
HOMA
Science (General)
Q1-390
Social sciences (General)
H1-99
spellingShingle Anthracene-9,10-dicarboxaldehyde
DFT
Docking
NBO
Non-covalent interaction
HOMA
Science (General)
Q1-390
Social sciences (General)
H1-99
J. Jebasingh Kores
I. Antony Danish
T. Sasitha
J. Gershom Stuart
E. Jimla Pushpam
J. Winfred Jebaraj
Spectral, NBO, NLO, NCI, aromaticity and charge transfer analyses of anthracene-9,10-dicarboxaldehyde by DFT
description 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 stability. Theoretical and experimental vibrational analyses are carried out. NBO studies predict that the molecule has high stability. NCI interaction studies reveal that Van der Waals force and steric effect are seen in the molecule. A shaded surface map with a projection of LOL analysis pointed out that electron depletion area is seen in this molecule. The tunnelling current is more in the boundary rings than the central ring. It is docked with the protein 4COF and the binding energy is found to be -6.6 kcal/mol. Electrons excitation analysis is performed and found that local excitation takes place for the lowest five excitations. The aromaticity of the molecule is also thoroughly investigated.
format article
author J. Jebasingh Kores
I. Antony Danish
T. Sasitha
J. Gershom Stuart
E. Jimla Pushpam
J. Winfred Jebaraj
author_facet J. Jebasingh Kores
I. Antony Danish
T. Sasitha
J. Gershom Stuart
E. Jimla Pushpam
J. Winfred Jebaraj
author_sort J. Jebasingh Kores
title Spectral, NBO, NLO, NCI, aromaticity and charge transfer analyses of anthracene-9,10-dicarboxaldehyde by DFT
title_short Spectral, NBO, NLO, NCI, aromaticity and charge transfer analyses of anthracene-9,10-dicarboxaldehyde by DFT
title_full Spectral, NBO, NLO, NCI, aromaticity and charge transfer analyses of anthracene-9,10-dicarboxaldehyde by DFT
title_fullStr Spectral, NBO, NLO, NCI, aromaticity and charge transfer analyses of anthracene-9,10-dicarboxaldehyde by DFT
title_full_unstemmed Spectral, NBO, NLO, NCI, aromaticity and charge transfer analyses of anthracene-9,10-dicarboxaldehyde by DFT
title_sort spectral, nbo, nlo, nci, aromaticity and charge transfer analyses of anthracene-9,10-dicarboxaldehyde by dft
publisher Elsevier
publishDate 2021
url https://doaj.org/article/a6925f25f8fd453a89180ad9ba92a1d3
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