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

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• 作者：Goran V. Janjic虂 ; Dus虒an Z虒. Veljkovic虂 ; Snez虒ana D. Zaric虂
• 刊名：Crystal Growth & Design
• 出版年：2011
• 出版时间：July 6, 2011
• 年：2011
• 卷：11
• 期：7
• 页码：2680-2683
• 全文大小：733K
• 年卷期：v.11,no.7(July 6, 2011)
• ISSN：1528-7505

文摘

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 O鈥揌 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鈥揌 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 螖E_{CCSD(T)(limit)} = 鈭?0.25 kJ/mol (at a horizontal displacement of 2.6 脜), 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 脜, interaction is substantially strong, up to 螖E_{CCSD(T)(limit)} = 鈭?.23 kJ/mol. The data show the existence of the water/aromatic parallel alignment interactions in crystal structures and indicate their importance for various systems.