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Sensitivity of Intra- and Intermolecular Interactions of Benzo[h]quinoline from Car–Parrinello Molecular Dynamics and Electronic Structure Inspection

The O-H...N and O-H...O hydrogen bonds were investigated in 10-hydroxybenzo[h]quinoline (HBQ) and benzo[h]quinoline-2-methylresorcinol complex in vacuo, solvent and crystalline phases. The chosen systems contain analogous donor and acceptor moieties but differently coupled (intra- versus intermolecu...

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Detalles Bibliográficos
Autores principales:	Panek, Jarosław J., Zasada, Joanna, Szyja, Bartłomiej M., Kizior, Beata, Jezierska, Aneta
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2021
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8156133/ https://www.ncbi.nlm.nih.gov/pubmed/34069244 http://dx.doi.org/10.3390/ijms22105220

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