Fractal nature of benzene stacking interactions
Само за регистроване кориснике
2023
Чланак у часопису (Објављена верзија)
Метаподаци
Приказ свих података о документуАпстракт
Context Benzene and other aromatic groups, as planar groups with π electrons cloud, tend to form stacking interactions which have an important role in various chemical and biological processes. In order to have a better insight in the nature of these interactions, we have performed a fractal analysis on patterns of electron density and electrostatic potential for two benzenes in stacking interaction. The calculated fractal dimension follows the trend of the calculated interaction energy for the interplanar distances of 4.0 to 6.0 Å, which partially coincides with the strongest attractive stacking interactions. The fractal dimension vs. energy dependences were fitted with the logistic curve, and the fitting coefficient was 0.96 up to 1.00. Methods For the benzene stacking interaction energy, with a range of conformations and distances between two benzenes, DFT calculations at the B3LYP+D3/aug-cc-pVDZ level were performed with the TURBOMOLE software. The fractal analysis for electron den...sity and electrostatic potential has been done by python scripting.
Кључне речи:
Fractal dimension / Benzene stacking / Quantum calculationИзвор:
Journal of Molecular Modeling, 2023, 29, 9Издавач:
- Springer
Финансирање / пројекти:
- Министарство науке, технолошког развоја и иновација Републике Србије, институционално финансирање - 200026 (Универзитет у Београду, Институт за хемију, технологију и металургију - ИХТМ) (RS-MESTD-inst-2020-200026)
- Министарство науке, технолошког развоја и иновација Републике Србије, институционално финансирање - 200146 (Универзитет у Београду, Факултет за физичку хемију) (RS-MESTD-inst-2020-200146)
DOI: 10.1007/s00894-023-05689-z
ISSN: 1610-2940; 0948-5023
Scopus: 2-s2.0-85168601357
Институција/група
IHTMTY - JOUR AU - Jovanović, Nenad AU - Etinski, Mihajlo AU - Stanković, Ivana PY - 2023 UR - https://cer.ihtm.bg.ac.rs/handle/123456789/7217 AB - Context Benzene and other aromatic groups, as planar groups with π electrons cloud, tend to form stacking interactions which have an important role in various chemical and biological processes. In order to have a better insight in the nature of these interactions, we have performed a fractal analysis on patterns of electron density and electrostatic potential for two benzenes in stacking interaction. The calculated fractal dimension follows the trend of the calculated interaction energy for the interplanar distances of 4.0 to 6.0 Å, which partially coincides with the strongest attractive stacking interactions. The fractal dimension vs. energy dependences were fitted with the logistic curve, and the fitting coefficient was 0.96 up to 1.00. Methods For the benzene stacking interaction energy, with a range of conformations and distances between two benzenes, DFT calculations at the B3LYP+D3/aug-cc-pVDZ level were performed with the TURBOMOLE software. The fractal analysis for electron density and electrostatic potential has been done by python scripting. PB - Springer T2 - Journal of Molecular Modeling T1 - Fractal nature of benzene stacking interactions VL - 29 IS - 9 DO - 10.1007/s00894-023-05689-z ER -
@article{ author = "Jovanović, Nenad and Etinski, Mihajlo and Stanković, Ivana", year = "2023", abstract = "Context Benzene and other aromatic groups, as planar groups with π electrons cloud, tend to form stacking interactions which have an important role in various chemical and biological processes. In order to have a better insight in the nature of these interactions, we have performed a fractal analysis on patterns of electron density and electrostatic potential for two benzenes in stacking interaction. The calculated fractal dimension follows the trend of the calculated interaction energy for the interplanar distances of 4.0 to 6.0 Å, which partially coincides with the strongest attractive stacking interactions. The fractal dimension vs. energy dependences were fitted with the logistic curve, and the fitting coefficient was 0.96 up to 1.00. Methods For the benzene stacking interaction energy, with a range of conformations and distances between two benzenes, DFT calculations at the B3LYP+D3/aug-cc-pVDZ level were performed with the TURBOMOLE software. The fractal analysis for electron density and electrostatic potential has been done by python scripting.", publisher = "Springer", journal = "Journal of Molecular Modeling", title = "Fractal nature of benzene stacking interactions", volume = "29", number = "9", doi = "10.1007/s00894-023-05689-z" }
Jovanović, N., Etinski, M.,& Stanković, I.. (2023). Fractal nature of benzene stacking interactions. in Journal of Molecular Modeling Springer., 29(9). https://doi.org/10.1007/s00894-023-05689-z
Jovanović N, Etinski M, Stanković I. Fractal nature of benzene stacking interactions. in Journal of Molecular Modeling. 2023;29(9). doi:10.1007/s00894-023-05689-z .
Jovanović, Nenad, Etinski, Mihajlo, Stanković, Ivana, "Fractal nature of benzene stacking interactions" in Journal of Molecular Modeling, 29, no. 9 (2023), https://doi.org/10.1007/s00894-023-05689-z . .