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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...

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Detalles Bibliográficos
Autores principales: Zborowski, Krzysztof K., Poater, Jordi
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2021
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