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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| Main Authors: | , , , , , |
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| Format: | article |
| Language: | EN |
| Published: |
Elsevier
2021
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| Subjects: | |
| Online Access: | https://doaj.org/article/a6925f25f8fd453a89180ad9ba92a1d3 |
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