New Aspects of Alcohol–Alcohol and Alcohol–Water Interactions: Crystallographic and Quantum Chemical Studies of Antiparallel O–H/O–H Interactions
Само за регистроване кориснике
2024
Чланак у часопису (Објављена верзија)
Метаподаци
Приказ свих података о документуАпстракт
New modes of interaction, antiparallel O–H/O–H interactions of alcohol–alcohol dimers and alcohol–water dimers, were studied by analyzing data in the Cambridge Structural Database (CSD) and by calculating potential energy surfaces at a very accurate quantum chemical CCSD(T)/CBS level. The data reveal the existence of antiparallel interactions in crystal structures and significant interaction energies. Data from the CSD for alcohol–alcohol dimers show 49.2% of contacts with classical hydrogen bonds and 10.1% of contacts with antiparallel interactions, while for alcohol–water dimers, 59.4% of contacts are classical hydrogen bonds and only 0.6% of contacts are antiparallel interactions. The calculations were performed on methanol, ethanol, and n-propanol dimers. Classical hydrogen-bonded alcohol–alcohol and alcohol–water dimers have interaction energies of up to −6.2 kcal/mol and up to −5.5 kcal/mol, respectively. Antiparallel interactions in alcohol–alcohol and alcohol–water dimers have ...interaction energies of up to −4.7 kcal/mol and up to −4.4 kcal/mol, respectively. Symmetry-adapted perturbation theory analysis for antiparallel interactions shows their electrostatic nature.
Извор:
Journal of Physical Chemistry Letters, 2024, 15, 1294-1304Издавач:
- American Chemical Society
Финансирање / пројекти:
- Министарство науке, технолошког развоја и иновација Републике Србије, институционално финансирање - 200168 (Универзитет у Београду, Хемијски факултет) (RS-MESTD-inst-2020-200168)
- Министарство науке, технолошког развоја и иновација Републике Србије, институционално финансирање - 200288 (Иновациони центар Хемијског факултета у Београду доо) (RS-MESTD-inst-2020-200288)
Институција/група
Inovacioni centar / Innovation CentreTY - JOUR AU - Milovanović, Milan R. AU - Zarić, Snežana D. PY - 2024 UR - http://cherry.chem.bg.ac.rs/handle/123456789/6445 AB - New modes of interaction, antiparallel O–H/O–H interactions of alcohol–alcohol dimers and alcohol–water dimers, were studied by analyzing data in the Cambridge Structural Database (CSD) and by calculating potential energy surfaces at a very accurate quantum chemical CCSD(T)/CBS level. The data reveal the existence of antiparallel interactions in crystal structures and significant interaction energies. Data from the CSD for alcohol–alcohol dimers show 49.2% of contacts with classical hydrogen bonds and 10.1% of contacts with antiparallel interactions, while for alcohol–water dimers, 59.4% of contacts are classical hydrogen bonds and only 0.6% of contacts are antiparallel interactions. The calculations were performed on methanol, ethanol, and n-propanol dimers. Classical hydrogen-bonded alcohol–alcohol and alcohol–water dimers have interaction energies of up to −6.2 kcal/mol and up to −5.5 kcal/mol, respectively. Antiparallel interactions in alcohol–alcohol and alcohol–water dimers have interaction energies of up to −4.7 kcal/mol and up to −4.4 kcal/mol, respectively. Symmetry-adapted perturbation theory analysis for antiparallel interactions shows their electrostatic nature. PB - American Chemical Society T2 - Journal of Physical Chemistry Letters T1 - New Aspects of Alcohol–Alcohol and Alcohol–Water Interactions: Crystallographic and Quantum Chemical Studies of Antiparallel O–H/O–H Interactions VL - 15 SP - 1294 EP - 1304 DO - 10.1021/acs.jpclett.3c03399 ER -
@article{ author = "Milovanović, Milan R. and Zarić, Snežana D.", year = "2024", abstract = "New modes of interaction, antiparallel O–H/O–H interactions of alcohol–alcohol dimers and alcohol–water dimers, were studied by analyzing data in the Cambridge Structural Database (CSD) and by calculating potential energy surfaces at a very accurate quantum chemical CCSD(T)/CBS level. The data reveal the existence of antiparallel interactions in crystal structures and significant interaction energies. Data from the CSD for alcohol–alcohol dimers show 49.2% of contacts with classical hydrogen bonds and 10.1% of contacts with antiparallel interactions, while for alcohol–water dimers, 59.4% of contacts are classical hydrogen bonds and only 0.6% of contacts are antiparallel interactions. The calculations were performed on methanol, ethanol, and n-propanol dimers. Classical hydrogen-bonded alcohol–alcohol and alcohol–water dimers have interaction energies of up to −6.2 kcal/mol and up to −5.5 kcal/mol, respectively. Antiparallel interactions in alcohol–alcohol and alcohol–water dimers have interaction energies of up to −4.7 kcal/mol and up to −4.4 kcal/mol, respectively. Symmetry-adapted perturbation theory analysis for antiparallel interactions shows their electrostatic nature.", publisher = "American Chemical Society", journal = "Journal of Physical Chemistry Letters", title = "New Aspects of Alcohol–Alcohol and Alcohol–Water Interactions: Crystallographic and Quantum Chemical Studies of Antiparallel O–H/O–H Interactions", volume = "15", pages = "1294-1304", doi = "10.1021/acs.jpclett.3c03399" }
Milovanović, M. R.,& Zarić, S. D.. (2024). New Aspects of Alcohol–Alcohol and Alcohol–Water Interactions: Crystallographic and Quantum Chemical Studies of Antiparallel O–H/O–H Interactions. in Journal of Physical Chemistry Letters American Chemical Society., 15, 1294-1304. https://doi.org/10.1021/acs.jpclett.3c03399
Milovanović MR, Zarić SD. New Aspects of Alcohol–Alcohol and Alcohol–Water Interactions: Crystallographic and Quantum Chemical Studies of Antiparallel O–H/O–H Interactions. in Journal of Physical Chemistry Letters. 2024;15:1294-1304. doi:10.1021/acs.jpclett.3c03399 .
Milovanović, Milan R., Zarić, Snežana D., "New Aspects of Alcohol–Alcohol and Alcohol–Water Interactions: Crystallographic and Quantum Chemical Studies of Antiparallel O–H/O–H Interactions" in Journal of Physical Chemistry Letters, 15 (2024):1294-1304, https://doi.org/10.1021/acs.jpclett.3c03399 . .