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Pyrrole and Pyridine in the Water Environment—Effect of Discrete and Continuum Solvation Models
[Image: see text] Properties of pyrrole and pyridine molecules upon different hydrations were investigated through density functional theory. Complexes of studied molecules with a cluster of 50 water molecules were considered, and the polarizable continuum model of solvation (PCM) was also taken int...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2021
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8482501/ https://www.ncbi.nlm.nih.gov/pubmed/34604651 http://dx.doi.org/10.1021/acsomega.1c03437 |