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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 s...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Elsevier
2019
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6522660/ https://www.ncbi.nlm.nih.gov/pubmed/31193235 http://dx.doi.org/10.1016/j.heliyon.2019.e01586 |