Stacking interactions of resonance-assisted hydrogen-bridged rings and C6-aromatic rings
Само за регистроване кориснике
2020
Чланак у часопису (Објављена верзија)
Метаподаци
Приказ свих података о документуАпстракт
Stacking interactions between six-membered resonance-assisted hydrogen-bridged (RAHB) rings and C6-aromatic rings were systematically studied by analyzing crystal structures in the Cambridge Structural Database (CSD). The interaction energies were calculated by quantum-chemical methods. Although the interactions are stronger than benzene/benzene stacking interactions (-2.7 kcal mol-1), the strongest calculated RAHB/benzene stacking interaction (-3.7 kcal mol-1) is significantly weaker than the strongest calculated RAHB/RAHB stacking interaction (-4.7 kcal mol-1), but for a particular composition of RAHB rings, RAHB/benzene stacking interactions can be weaker or stronger than the corresponding RAHB/RAHB stacking interactions. They are also weaker than the strongest calculated stacking interaction between five-membered saturated hydrogen-bridged rings and benzene (-4.4 kcal mol-1) and between two five-membered saturated hydrogen-bridged rings (-4.9 kcal mol-1). SAPT energy decomposition ...analyses show that the strongest attractive term in RAHB/benzene stacking interactions is dispersion, however, it is mostly canceled by a repulsive exchange term; hence the geometries of the most stable structures are determined by an electrostatic term.
Извор:
Physical Chemistry Chemical Physics, 2020, 22, 24, 13721-13728Издавач:
- Royal Society of Chemistry
Финансирање / пројекти:
- Министарство науке, технолошког развоја и иновација Републике Србије, институционално финансирање - 200168 (Универзитет у Београду, Хемијски факултет) (RS-MESTD-inst-2020-200168)
Напомена:
- Supplementary material: https://cherry.chem.bg.ac.rs/handle/123456789/4079
- Peer-reviewed manuscript: https://cherry.chem.bg.ac.rs/handle/123456789/5307
Повезане информације:
DOI: 10.1039/d0cp01624a
ISSN: 1463-9076
WoS: 000542478100037
Scopus: 2-s2.0-85087096113
Институција/група
Hemijski fakultet / Faculty of ChemistryTY - JOUR AU - Filipović, Jelena P. Blagojević AU - Hall, Michael B. AU - Zarić, Snežana D. PY - 2020 UR - https://cherry.chem.bg.ac.rs/handle/123456789/4060 AB - Stacking interactions between six-membered resonance-assisted hydrogen-bridged (RAHB) rings and C6-aromatic rings were systematically studied by analyzing crystal structures in the Cambridge Structural Database (CSD). The interaction energies were calculated by quantum-chemical methods. Although the interactions are stronger than benzene/benzene stacking interactions (-2.7 kcal mol-1), the strongest calculated RAHB/benzene stacking interaction (-3.7 kcal mol-1) is significantly weaker than the strongest calculated RAHB/RAHB stacking interaction (-4.7 kcal mol-1), but for a particular composition of RAHB rings, RAHB/benzene stacking interactions can be weaker or stronger than the corresponding RAHB/RAHB stacking interactions. They are also weaker than the strongest calculated stacking interaction between five-membered saturated hydrogen-bridged rings and benzene (-4.4 kcal mol-1) and between two five-membered saturated hydrogen-bridged rings (-4.9 kcal mol-1). SAPT energy decomposition analyses show that the strongest attractive term in RAHB/benzene stacking interactions is dispersion, however, it is mostly canceled by a repulsive exchange term; hence the geometries of the most stable structures are determined by an electrostatic term. PB - Royal Society of Chemistry T2 - Physical Chemistry Chemical Physics T1 - Stacking interactions of resonance-assisted hydrogen-bridged rings and C6-aromatic rings VL - 22 IS - 24 SP - 13721 EP - 13728 DO - 10.1039/d0cp01624a ER -
@article{ author = "Filipović, Jelena P. Blagojević and Hall, Michael B. and Zarić, Snežana D.", year = "2020", abstract = "Stacking interactions between six-membered resonance-assisted hydrogen-bridged (RAHB) rings and C6-aromatic rings were systematically studied by analyzing crystal structures in the Cambridge Structural Database (CSD). The interaction energies were calculated by quantum-chemical methods. Although the interactions are stronger than benzene/benzene stacking interactions (-2.7 kcal mol-1), the strongest calculated RAHB/benzene stacking interaction (-3.7 kcal mol-1) is significantly weaker than the strongest calculated RAHB/RAHB stacking interaction (-4.7 kcal mol-1), but for a particular composition of RAHB rings, RAHB/benzene stacking interactions can be weaker or stronger than the corresponding RAHB/RAHB stacking interactions. They are also weaker than the strongest calculated stacking interaction between five-membered saturated hydrogen-bridged rings and benzene (-4.4 kcal mol-1) and between two five-membered saturated hydrogen-bridged rings (-4.9 kcal mol-1). SAPT energy decomposition analyses show that the strongest attractive term in RAHB/benzene stacking interactions is dispersion, however, it is mostly canceled by a repulsive exchange term; hence the geometries of the most stable structures are determined by an electrostatic term.", publisher = "Royal Society of Chemistry", journal = "Physical Chemistry Chemical Physics", title = "Stacking interactions of resonance-assisted hydrogen-bridged rings and C6-aromatic rings", volume = "22", number = "24", pages = "13721-13728", doi = "10.1039/d0cp01624a" }
Filipović, J. P. B., Hall, M. B.,& Zarić, S. D.. (2020). Stacking interactions of resonance-assisted hydrogen-bridged rings and C6-aromatic rings. in Physical Chemistry Chemical Physics Royal Society of Chemistry., 22(24), 13721-13728. https://doi.org/10.1039/d0cp01624a
Filipović JPB, Hall MB, Zarić SD. Stacking interactions of resonance-assisted hydrogen-bridged rings and C6-aromatic rings. in Physical Chemistry Chemical Physics. 2020;22(24):13721-13728. doi:10.1039/d0cp01624a .
Filipović, Jelena P. Blagojević, Hall, Michael B., Zarić, Snežana D., "Stacking interactions of resonance-assisted hydrogen-bridged rings and C6-aromatic rings" in Physical Chemistry Chemical Physics, 22, no. 24 (2020):13721-13728, https://doi.org/10.1039/d0cp01624a . .