DFT/TD-DFT computational study of the tetrathiafulvalene-1,3-benzothiazole molecule to highlight its structural, electronic, vibrational and non-linear optical properties
In this work, we report a computational study of the molecular structure and vibrational spectral analyses of tetrathiafulvalene-1,3-benzothiazole at the DFT level by using the B3LYP method and the 6-31G** basis set. The optimized structure is consistent with the experimental result. The vibrational...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
Académie des sciences
2020-06-01
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| Series: | Comptes Rendus. Chimie |
| Subjects: | |
| Online Access: | https://comptes-rendus.academie-sciences.fr/chimie/articles/10.5802/crchim.12/ |