Sensitivity of Intra- and Intermolecular Interactions of Benzo[h]quinoline from Car–Parrinello Molecular Dynamics and Electronic Structure Inspection
Abstract
:1. Introduction
2. Results and Discussion
2.1. Car–Parrinello Molecular Dynamics in the Gas and Crystalline Phases—Structural and Vibrational Aspects
2.2. A Posteriori Inclusion of Quantum Effects to the O-H Stretching and Potential of Mean Force (Pmf)
2.3. Constrained Density Functional Theory (CDFT) Electronic Structure Analysis of Benzo[h]Quinoline-2-methylresorcinol Dimer and Trimers
2.4. Electron Localization Function (ELF) Topological Analysis of the Hydrogen Bonding Based on CPMD Trajectory
3. Computational Methods and Procedures
3.1. Car–Parrinello Molecular Dynamics in the Gas and Crystalline Phases
3.2. A Posteriori Inclusion of Quantum Effects of Nuclear Motion of the O-H Stretching
3.3. One-Dimensional (1D) and Two-Dimensional (2D) Potential of Mean Force (Pmf)
3.4. Constrained Density Functional Theory (CDFT) Method
3.5. Electron Localization Function (ELF)
4. Conclusions
Supplementary Materials
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Acknowledgments
Conflicts of Interest
Abbreviations
CDFT | Constrained Density Functional Theory |
CPMD | Car–Parrinello Molecular Dynamics |
DFT | Density Functional Theory |
ELF | Electron Localization Function |
HB | Hydrogen bond |
HBQ | 10-hydroxybenzo[h]quinoline |
Pmf | Potential of mean force |
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System | [eV] |
---|---|
dimer | 6.12 |
trimer 1 | 5.03 |
trimer 2 | 5.13 |
Parameter | HBQ, Gas Phase | HBQ, Solid | Complex, Gas Phase |
---|---|---|---|
n(O-HBP...N) | 20 | 17 | 22 |
V(O-HBP) | 1.764–1.838 | 1.759–1.842 | 1.647–1.835 |
V(N) | 2.684–2.867 | 2.755–2.854 | 2.686–2.820 |
n(O...HBP...N) | 2 | 2 | 0 |
V(O) | 1.263–1.355 | 1.235–1.249 | – |
V(HBP) | 0.486–0.554 | 0.529–0.547 | – |
V(N) | 2.664–2.800 | 2.621–2.859 | – |
n(O...HBP-N) | 0 | 3 | 0 |
V(O) | – | 2.557–2.646 | – |
V(HBP-N) | – | 2.453–2.908 | – |
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Panek, J.J.; Zasada, J.; Szyja, B.M.; Kizior, B.; Jezierska, A. Sensitivity of Intra- and Intermolecular Interactions of Benzo[h]quinoline from Car–Parrinello Molecular Dynamics and Electronic Structure Inspection. Int. J. Mol. Sci. 2021, 22, 5220. https://doi.org/10.3390/ijms22105220
Panek JJ, Zasada J, Szyja BM, Kizior B, Jezierska A. Sensitivity of Intra- and Intermolecular Interactions of Benzo[h]quinoline from Car–Parrinello Molecular Dynamics and Electronic Structure Inspection. International Journal of Molecular Sciences. 2021; 22(10):5220. https://doi.org/10.3390/ijms22105220
Chicago/Turabian StylePanek, Jarosław J., Joanna Zasada, Bartłomiej M. Szyja, Beata Kizior, and Aneta Jezierska. 2021. "Sensitivity of Intra- and Intermolecular Interactions of Benzo[h]quinoline from Car–Parrinello Molecular Dynamics and Electronic Structure Inspection" International Journal of Molecular Sciences 22, no. 10: 5220. https://doi.org/10.3390/ijms22105220