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Nature of the Water/Aromatic Parallel Alignment Interactions

Authorized Users Only
2015
Authors
Mitoraj, Mariusz P
Janjić, Goran
Medaković, Vesna
Veljković, Dušan
Michalak, Artur
Zarić, Snežana D.
Milčić, Miloš
Article (Published version)
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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.

Keywords:
water / aromatic parallel interactions / supramolecular method / energy decomposition / SAPT / NOCV ETS
Source:
Journal of Computational Chemistry, 2015, 36, 3, 171-180
Publisher:
  • Wiley, Hoboken
Funding / projects:
  • Noncovalent interactions of pi-systems and their role in molecular recognition (RS-172065)
  • Polish Ministry of Science and Higher Education

DOI: 10.1002/jcc.23783

ISSN: 0192-8651

PubMed: 25393085

WoS: 000346914800005

Scopus: 2-s2.0-84919797602
[ Google Scholar ]
10
9
URI
https://cer.ihtm.bg.ac.rs/handle/123456789/1784
Collections
  • Radovi istraživača / Researchers' publications
Institution/Community
IHTM
TY  - JOUR
AU  - Mitoraj, Mariusz P
AU  - Janjić, Goran
AU  - Medaković, Vesna
AU  - Veljković, Dušan
AU  - Michalak, Artur
AU  - Zarić, Snežana D.
AU  - Milčić, Miloš
PY  - 2015
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/1784
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
UR  - Conv_3265
ER  - 
@article{
author = "Mitoraj, Mariusz P and Janjić, Goran and Medaković, Vesna and Veljković, Dušan and Michalak, Artur and Zarić, Snežana D. and Milčić, Miloš",
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",
url = "Conv_3265"
}
Mitoraj, M. P., Janjić, G., Medaković, V., Veljković, D., Michalak, A., Zarić, S. D.,& Milčić, M.. (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
Conv_3265
Mitoraj MP, Janjić G, Medaković V, Veljković D, Michalak A, Zarić SD, Milčić M. Nature of the Water/Aromatic Parallel Alignment Interactions. in Journal of Computational Chemistry. 2015;36(3):171-180.
doi:10.1002/jcc.23783
Conv_3265 .
Mitoraj, Mariusz P, Janjić, Goran, Medaković, Vesna, Veljković, Dušan, Michalak, Artur, Zarić, Snežana D., Milčić, Miloš, "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 .,
Conv_3265 .

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