Nature of the Water/Aromatic Parallel Alignment Interactions
Само за регистроване кориснике
2015
Аутори
Mitoraj, Mariusz P.Janjić, Goran V.
Medaković, Vesna
Veljković, Dušan Ž.
Michalak, Artur
Zarić, Snežana D.
Milčić, Miloš K.
Чланак у часопису (Објављена верзија)
Метаподаци
Приказ свих података о документуАпстракт
The water/aromatic parallel alignment interactions are interactions where the water molecule or one of its OH bonds is parallel to the aromatic ring plane. The calculated energies of the interactions are significant, up to E-CCSD(T)(limit) = -2.45 kcal mol(-1) at large horizontal displacement, out of benzene ring and CH bond region. These interactions are stronger than CHO water/benzene interactions, but weaker than OH interactions. To investigate the nature of water/aromatic parallel alignment interactions, energy decomposition methods, symmetry-adapted perturbation theory, and extended transition state-natural orbitals for chemical valence (NOCV), were used. The calculations have shown that, for the complexes at large horizontal displacements, major contribution to interaction energy comes from electrostatic interactions between monomers, and for the complexes at small horizontal displacements, dispersion interactions are dominant binding force. The NOCV-based analysis has shown that... in structures with strong interaction energies charge transfer of the type sigma*(OH) between the monomers also exists.
Кључне речи:
water / aromatic parallel interactions / supramolecular method / energy decomposition / SAPT / NOCV ETSИзвор:
Journal of Computational Chemistry, 2015, 36, 3, 171-180Издавач:
- Wiley, Hoboken
Финансирање / пројекти:
- Нековалентне интеракције pi-система и њихова улога у молекулском препознавању (RS-MESTD-Basic Research (BR or ON)-172065)
- Polish Ministry of Science and Higher Education
Напомена:
- Supplementary material: http://cherry.chem.bg.ac.rs/handle/123456789/3387
DOI: 10.1002/jcc.23783
ISSN: 0192-8651
PubMed: 25393085
WoS: 000346914800005
Scopus: 2-s2.0-84919797602
Колекције
Институција/група
Hemijski fakultet / Faculty of ChemistryTY - JOUR AU - Mitoraj, Mariusz P. AU - Janjić, Goran V. AU - Medaković, Vesna AU - Veljković, Dušan Ž. AU - Michalak, Artur AU - Zarić, Snežana D. AU - Milčić, Miloš K. PY - 2015 UR - https://cherry.chem.bg.ac.rs/handle/123456789/1892 AB - The water/aromatic parallel alignment interactions are interactions where the water molecule or one of its OH bonds is parallel to the aromatic ring plane. The calculated energies of the interactions are significant, up to E-CCSD(T)(limit) = -2.45 kcal mol(-1) at large horizontal displacement, out of benzene ring and CH bond region. These interactions are stronger than CHO water/benzene interactions, but weaker than OH interactions. To investigate the nature of water/aromatic parallel alignment interactions, energy decomposition methods, symmetry-adapted perturbation theory, and extended transition state-natural orbitals for chemical valence (NOCV), were used. The calculations have shown that, for the complexes at large horizontal displacements, major contribution to interaction energy comes from electrostatic interactions between monomers, and for the complexes at small horizontal displacements, dispersion interactions are dominant binding force. The NOCV-based analysis has shown that in structures with strong interaction energies charge transfer of the type sigma*(OH) between the monomers also exists. PB - Wiley, Hoboken T2 - Journal of Computational Chemistry T1 - Nature of the Water/Aromatic Parallel Alignment Interactions VL - 36 IS - 3 SP - 171 EP - 180 DO - 10.1002/jcc.23783 ER -
@article{ author = "Mitoraj, Mariusz P. and Janjić, Goran V. and Medaković, Vesna and Veljković, Dušan Ž. and Michalak, Artur and Zarić, Snežana D. and Milčić, Miloš K.", year = "2015", abstract = "The water/aromatic parallel alignment interactions are interactions where the water molecule or one of its OH bonds is parallel to the aromatic ring plane. The calculated energies of the interactions are significant, up to E-CCSD(T)(limit) = -2.45 kcal mol(-1) at large horizontal displacement, out of benzene ring and CH bond region. These interactions are stronger than CHO water/benzene interactions, but weaker than OH interactions. To investigate the nature of water/aromatic parallel alignment interactions, energy decomposition methods, symmetry-adapted perturbation theory, and extended transition state-natural orbitals for chemical valence (NOCV), were used. The calculations have shown that, for the complexes at large horizontal displacements, major contribution to interaction energy comes from electrostatic interactions between monomers, and for the complexes at small horizontal displacements, dispersion interactions are dominant binding force. The NOCV-based analysis has shown that in structures with strong interaction energies charge transfer of the type sigma*(OH) between the monomers also exists.", publisher = "Wiley, Hoboken", journal = "Journal of Computational Chemistry", title = "Nature of the Water/Aromatic Parallel Alignment Interactions", volume = "36", number = "3", pages = "171-180", doi = "10.1002/jcc.23783" }
Mitoraj, M. P., Janjić, G. V., Medaković, V., Veljković, D. Ž., Michalak, A., Zarić, S. D.,& Milčić, M. K.. (2015). Nature of the Water/Aromatic Parallel Alignment Interactions. in Journal of Computational Chemistry Wiley, Hoboken., 36(3), 171-180. https://doi.org/10.1002/jcc.23783
Mitoraj MP, Janjić GV, Medaković V, Veljković DŽ, Michalak A, Zarić SD, Milčić MK. Nature of the Water/Aromatic Parallel Alignment Interactions. in Journal of Computational Chemistry. 2015;36(3):171-180. doi:10.1002/jcc.23783 .
Mitoraj, Mariusz P., Janjić, Goran V., Medaković, Vesna, Veljković, Dušan Ž., Michalak, Artur, Zarić, Snežana D., Milčić, Miloš K., "Nature of the Water/Aromatic Parallel Alignment Interactions" in Journal of Computational Chemistry, 36, no. 3 (2015):171-180, https://doi.org/10.1002/jcc.23783 . .