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

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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Bibliographic Details
Main Authors: Jarosław J. Panek, Joanna Zasada, Bartłomiej M. Szyja, Beata Kizior, Aneta Jezierska
Format: Article
Language:English
Published: MDPI AG 2021-05-01
Series:International Journal of Molecular Sciences
Subjects:
benzo[h]quinoline
gas phase
solvent
crystalline phase
CPMD
O-H stretching envelope
Online Access:https://www.mdpi.com/1422-0067/22/10/5220

Internet

https://www.mdpi.com/1422-0067/22/10/5220

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