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Water/Aromatic Parallel Alignment Interactions. Significant Interactions at Large Horizontal Displacements

Authorized Users Only
2011
Authors
Janjić, Goran
Veljković, Dušan
Zarić, Snežana D.
Article (Published version)
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Abstract
Analysis of crystal structures from the Cambridge Structural Database (CSD) and high level ab initio calculations reveals that the water/aromatic parallel alignment interactions; where the water molecule or one of its 0 H bonds is parallel to the aromatic ring plane, can be significantly strong at large horizontal displacements. We found out that the strongest energies of the interactions are calculated for the water position with the large horizontal displacements, out of the aromatic ring and out of the C-H bond region. For calculated systems, normal distances were decreasing with increasing the horizontal displacement, in accord with the data found in crystal structures. The calculated energies of the interactions are significant, up to Delta E-CCSD(T)(limit) = -10.25 kJ/mol (at a horizontal displacement of 2.6 angstrom), and comparable with the energy of the slipped-parallel benzene/benzene dimer. Both dispersion and electrostatic components of the interaction energy are important.... The calculated interaction energies reveal that also at long horizontal displacements of 3.5 angstrom, interaction is substantially strong, up to Delta E-CCSD(T(limit) = -623 kJ/mol. The data show the existence of the water/aromatic parallel alignment interactions in crystal structures and indicate their importance for various systems.

Source:
Crystal Growth & Design, 2011, 11, 7, 2680-2683
Publisher:
  • American Chemical Society (ACS)
Funding / projects:
  • Proučavanje odnosa reaktivnosti, nekovalentnih interakcija i strukture molekula i modelovanje hemijskih sistema (RS-142037)
  • Alexander von Humboldt Foundation (Germany)

DOI: 10.1021/cg101208q

ISSN: 1528-7483

WoS: 000292417200003

Scopus: 2-s2.0-79960050379
[ Google Scholar ]
30
26
URI
https://cer.ihtm.bg.ac.rs/handle/123456789/787
Collections
  • Radovi istraživača / Researchers' publications
Institution/Community
IHTM
TY  - JOUR
AU  - Janjić, Goran
AU  - Veljković, Dušan
AU  - Zarić, Snežana D.
PY  - 2011
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/787
AB  - Analysis of crystal structures from the Cambridge Structural Database (CSD) and high level ab initio calculations reveals that the water/aromatic parallel alignment interactions; where the water molecule or one of its 0 H bonds is parallel to the aromatic ring plane, can be significantly strong at large horizontal displacements. We found out that the strongest energies of the interactions are calculated for the water position with the large horizontal displacements, out of the aromatic ring and out of the C-H bond region. For calculated systems, normal distances were decreasing with increasing the horizontal displacement, in accord with the data found in crystal structures. The calculated energies of the interactions are significant, up to Delta E-CCSD(T)(limit) = -10.25 kJ/mol (at a horizontal displacement of 2.6 angstrom), and comparable with the energy of the slipped-parallel benzene/benzene dimer. Both dispersion and electrostatic components of the interaction energy are important. The calculated interaction energies reveal that also at long horizontal displacements of 3.5 angstrom, interaction is substantially strong, up to Delta E-CCSD(T(limit) = -623 kJ/mol. The data show the existence of the water/aromatic parallel alignment interactions in crystal structures and indicate their importance for various systems.
PB  - American Chemical Society (ACS)
T2  - Crystal Growth & Design
T1  - Water/Aromatic Parallel Alignment Interactions. Significant Interactions at Large Horizontal Displacements
VL  - 11
IS  - 7
SP  - 2680
EP  - 2683
DO  - 10.1021/cg101208q
ER  - 
@article{
author = "Janjić, Goran and Veljković, Dušan and Zarić, Snežana D.",
year = "2011",
abstract = "Analysis of crystal structures from the Cambridge Structural Database (CSD) and high level ab initio calculations reveals that the water/aromatic parallel alignment interactions; where the water molecule or one of its 0 H bonds is parallel to the aromatic ring plane, can be significantly strong at large horizontal displacements. We found out that the strongest energies of the interactions are calculated for the water position with the large horizontal displacements, out of the aromatic ring and out of the C-H bond region. For calculated systems, normal distances were decreasing with increasing the horizontal displacement, in accord with the data found in crystal structures. The calculated energies of the interactions are significant, up to Delta E-CCSD(T)(limit) = -10.25 kJ/mol (at a horizontal displacement of 2.6 angstrom), and comparable with the energy of the slipped-parallel benzene/benzene dimer. Both dispersion and electrostatic components of the interaction energy are important. The calculated interaction energies reveal that also at long horizontal displacements of 3.5 angstrom, interaction is substantially strong, up to Delta E-CCSD(T(limit) = -623 kJ/mol. The data show the existence of the water/aromatic parallel alignment interactions in crystal structures and indicate their importance for various systems.",
publisher = "American Chemical Society (ACS)",
journal = "Crystal Growth & Design",
title = "Water/Aromatic Parallel Alignment Interactions. Significant Interactions at Large Horizontal Displacements",
volume = "11",
number = "7",
pages = "2680-2683",
doi = "10.1021/cg101208q"
}
Janjić, G., Veljković, D.,& Zarić, S. D.. (2011). Water/Aromatic Parallel Alignment Interactions. Significant Interactions at Large Horizontal Displacements. in Crystal Growth & Design
American Chemical Society (ACS)., 11(7), 2680-2683.
https://doi.org/10.1021/cg101208q
Janjić G, Veljković D, Zarić SD. Water/Aromatic Parallel Alignment Interactions. Significant Interactions at Large Horizontal Displacements. in Crystal Growth & Design. 2011;11(7):2680-2683.
doi:10.1021/cg101208q .
Janjić, Goran, Veljković, Dušan, Zarić, Snežana D., "Water/Aromatic Parallel Alignment Interactions. Significant Interactions at Large Horizontal Displacements" in Crystal Growth & Design, 11, no. 7 (2011):2680-2683,
https://doi.org/10.1021/cg101208q . .

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