Conformational equilibrium, IR and Raman vibrational spectra of the quercetin molecule in different solvents: A comprehensive quantum-chemical investigation
This study represents comprehensive investigation by the quantum-chemical calculations at the MP2/6-311++G(2df,pd)//B3LYP/6-311++G(d,p) level of theory of the conformational equilibrium, IR and Raman vibrational spectra of all 48 conformers of the quercetin molecule in the isolated state (ε=1.0) and...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2021-12-01
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| Series: | Chemical Physics Impact |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2667022421000220 |