COMP 11 |
| Qadir K. Timerghazin, Centre for Research in Molecular Modeling and Department of Chemistry & Biochemistry, Concordia University, Richard J. Renaud Science Complex, 7141 Sherbrooke St.West, Montreal, QC H4B 1R6, Canada, Tao Nhan Nguyen, Centre for Research in Molecular Modeling, and Department of Chemistry and Biochemistry, Concordia University, Richard J. Renaud Science Complex, 7141 Sherbrooke St.West, Montreal, QC H4B 1R6, Canada, and Gilles Peslherbe, Centre for Research in Molecular Modeling and Department of Chemistry & Biochemistry, Concordia University, Richard J. Renaud Science Complex, 7141 Sherbrooke St. West, Montreal, QC H4B 1R6, Canada. |
| The ability of C-H bonds to participate in hydrogen bonding has been an issue of long-standing interest. In the literature, the proposed nature of the interaction between substituted methanes RCH3 and halide ions ranges from purely electrostatic, ion-dipole attraction to regular or improper, blue-shifting hydrogen bonding. The situation is especially unclear in the case of halide-acetonitrile complexes and clusters, since several reported theoretical and experimental studies disagree on the prevalent role of either ion-dipole interactions or hydrogen bonding. In this contribution, we will present a detailed systematic computational study of the structures, binding energies and potential energy surfaces for the series of small halide-acetonitrile clusters X–(CH3CN). The applicability of various quantum-chemistry methods to the systems of interest will be discussed and the nature of the bonding interactions in the X–(CH3CN) complexes will be analyzed using the Atoms-In-Molecues and Natural Bond Orbitals approaches and various energy decomposition schemes. In light of this computational study, possible explanations for recent cluster and bulk solution experimental results and existing theoretical models will be critically discussed. |
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Computers in Chemistry General
8:20 AM-12:20 PM, Sunday, August 22, 2004 Pennsylvania Convention Center -- 104A&B, Oral
Division of Computers in Chemistry |