Stacking Interactions of Resonance-Assisted Hydrogen-Bridged Rings. A Systematic Study of Crystal Structures and Quantum-Chemical Calculations
Само за регистроване кориснике
2019
Чланак у часопису (Објављена верзија)
Метаподаци
Приказ свих података о документуАпстракт
Stacking interactions of resonance-assisted hydrogen-bridged rings are quite common, as 44% of their crystal structures show mutually parallel contacts. High-level quantum-chemical calculations by the CCSD(T)/CBS method indicate that these interactions are quite strong, up to -4.7 kcal/mol. This strength is comparable to the stacking interactions of saturated hydrogen-bridged rings (-4.9 kcal/mol), while it is substantially stronger than stacking interaction between two benzene molecules (-2.7 kcal/mol). Symmetry-adapted perturbation theory energy decomposition analysis shows that the dispersion component makes the major contribution in total interaction energy, but it is mostly canceled by the exchange-repulsion term in some systems, while electrostatic attraction terms are very significant in all systems. The electrostatic terms can be dominant or similar to the net dispersion term.
Кључне речи:
Dispersions / Benzene molecules / Symmetry adapted perturbation theory / Quantum chemistryИзвор:
Crystal Growth and Design, 2019, 19, 10, 5619-5628Издавач:
- American Chemical Society
Финансирање / пројекти:
- Нековалентне интеракције pi-система и њихова улога у молекулском препознавању (RS-MESTD-Basic Research (BR or ON)-172065)
DOI: 10.1021/acs.cgd.9b00589
ISSN: 1528-7483
WoS: 000489001700021
Scopus: 2-s2.0-85073214118
Институција/група
Hemijski fakultet / Faculty of ChemistryTY - JOUR AU - Blagojević Filipović, Jelena P. AU - Hall, Michael B. AU - Zarić, Snežana D. PY - 2019 UR - https://cherry.chem.bg.ac.rs/handle/123456789/3670 AB - Stacking interactions of resonance-assisted hydrogen-bridged rings are quite common, as 44% of their crystal structures show mutually parallel contacts. High-level quantum-chemical calculations by the CCSD(T)/CBS method indicate that these interactions are quite strong, up to -4.7 kcal/mol. This strength is comparable to the stacking interactions of saturated hydrogen-bridged rings (-4.9 kcal/mol), while it is substantially stronger than stacking interaction between two benzene molecules (-2.7 kcal/mol). Symmetry-adapted perturbation theory energy decomposition analysis shows that the dispersion component makes the major contribution in total interaction energy, but it is mostly canceled by the exchange-repulsion term in some systems, while electrostatic attraction terms are very significant in all systems. The electrostatic terms can be dominant or similar to the net dispersion term. PB - American Chemical Society T2 - Crystal Growth and Design T1 - Stacking Interactions of Resonance-Assisted Hydrogen-Bridged Rings. A Systematic Study of Crystal Structures and Quantum-Chemical Calculations VL - 19 IS - 10 SP - 5619 EP - 5628 DO - 10.1021/acs.cgd.9b00589 ER -
@article{ author = "Blagojević Filipović, Jelena P. and Hall, Michael B. and Zarić, Snežana D.", year = "2019", abstract = "Stacking interactions of resonance-assisted hydrogen-bridged rings are quite common, as 44% of their crystal structures show mutually parallel contacts. High-level quantum-chemical calculations by the CCSD(T)/CBS method indicate that these interactions are quite strong, up to -4.7 kcal/mol. This strength is comparable to the stacking interactions of saturated hydrogen-bridged rings (-4.9 kcal/mol), while it is substantially stronger than stacking interaction between two benzene molecules (-2.7 kcal/mol). Symmetry-adapted perturbation theory energy decomposition analysis shows that the dispersion component makes the major contribution in total interaction energy, but it is mostly canceled by the exchange-repulsion term in some systems, while electrostatic attraction terms are very significant in all systems. The electrostatic terms can be dominant or similar to the net dispersion term.", publisher = "American Chemical Society", journal = "Crystal Growth and Design", title = "Stacking Interactions of Resonance-Assisted Hydrogen-Bridged Rings. A Systematic Study of Crystal Structures and Quantum-Chemical Calculations", volume = "19", number = "10", pages = "5619-5628", doi = "10.1021/acs.cgd.9b00589" }
Blagojević Filipović, J. P., Hall, M. B.,& Zarić, S. D.. (2019). Stacking Interactions of Resonance-Assisted Hydrogen-Bridged Rings. A Systematic Study of Crystal Structures and Quantum-Chemical Calculations. in Crystal Growth and Design American Chemical Society., 19(10), 5619-5628. https://doi.org/10.1021/acs.cgd.9b00589
Blagojević Filipović JP, Hall MB, Zarić SD. Stacking Interactions of Resonance-Assisted Hydrogen-Bridged Rings. A Systematic Study of Crystal Structures and Quantum-Chemical Calculations. in Crystal Growth and Design. 2019;19(10):5619-5628. doi:10.1021/acs.cgd.9b00589 .
Blagojević Filipović, Jelena P., Hall, Michael B., Zarić, Snežana D., "Stacking Interactions of Resonance-Assisted Hydrogen-Bridged Rings. A Systematic Study of Crystal Structures and Quantum-Chemical Calculations" in Crystal Growth and Design, 19, no. 10 (2019):5619-5628, https://doi.org/10.1021/acs.cgd.9b00589 . .