Experimental, DFT dimeric modeling and AIM study of H-bond-mediated composite vibrational structure of Chelidonic acid
The composite vibrational structure near 3650–3200 and 3000–2400 cm−1 in the observed IR absorption spectrum of Chelidonic acid has been explained in terms of intra- and inter-molecular −O−H∙∙∙O H-bonding attributed to monomer and dimer species computed at B3LYP/6–311++G(d,p) level. Three of the six...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2019-05-01
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| Series: | Heliyon |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2405844018373626 |