Water/Aromatic Parallel Alignment Interactions. Significant Interactions at Large Horizontal Displacements
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 and Design, 2011, 11, 7, 2680-2683Publisher:
- Amer Chemical Soc, Washington
Funding / projects:
- Proučavanje odnosa reaktivnosti, nekovalentnih interakcija i strukture molekula i modelovanje hemijskih sistema (RS-142037)
- Humboldt Foundation
DOI: 10.1021/cg101208q
ISSN: 1528-7483
WoS: 000292417200003
Scopus: 2-s2.0-79960050379
Collections
Institution/Community
Hemijski fakultet / Faculty of ChemistryTY - JOUR AU - Janjić, Goran V. AU - Veljković, Dušan Ž. AU - Zarić, Snežana D. PY - 2011 UR - https://cherry.chem.bg.ac.rs/handle/123456789/1172 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 - Amer Chemical Soc, Washington T2 - Crystal Growth and 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 V. and Veljković, Dušan Ž. 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 = "Amer Chemical Soc, Washington", journal = "Crystal Growth and 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. V., Veljković, D. Ž.,& Zarić, S. D.. (2011). Water/Aromatic Parallel Alignment Interactions. Significant Interactions at Large Horizontal Displacements. in Crystal Growth and Design Amer Chemical Soc, Washington., 11(7), 2680-2683. https://doi.org/10.1021/cg101208q
Janjić GV, Veljković DŽ, Zarić SD. Water/Aromatic Parallel Alignment Interactions. Significant Interactions at Large Horizontal Displacements. in Crystal Growth and Design. 2011;11(7):2680-2683. doi:10.1021/cg101208q .
Janjić, Goran V., Veljković, Dušan Ž., Zarić, Snežana D., "Water/Aromatic Parallel Alignment Interactions. Significant Interactions at Large Horizontal Displacements" in Crystal Growth and Design, 11, no. 7 (2011):2680-2683, https://doi.org/10.1021/cg101208q . .