A Computational Study of 1 : 1 and 1 : 2 Complexes of Naphthalene with Dimethyl Ether
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Abstract
Density functional theory calculations were used to analyze the interactions in 1 : 1 and 1 : 2 complexes of naphthalene (NAP) with dimethyl ether (DME). The structures of complexes have been determined using M05-2X density functional and the aug-cc-pVDZ basis set. The structures obtained were analyzed with the quantum theory of atoms in molecules (QTAIM), the energy decomposition analysis, and many-body interaction energies methodologies. Two minima were located on the potential energy surface of the 1 : 1 complexes. Four different structures have been obtained for the 1 : 2 complexes. Two types of interactions are observed, CH⋯O and CH⋯π hydrogen bonds. Interaction energies of the 1 : 1 and 1 : 2 complexes are in the range 9–12 kJ mol–1 and 20–27 kJ mol–1, respectively, at the M05-2x/aug-cc-pVDZ level of theory.
©2014 Walter de Gruyter Berlin/Boston
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- Frontmatter
- 10.1515/zpch-2014-frontmatter1
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- Inelastic Neutron Scattering (INS) Study of Low Frequency Vibrations and Hydrogen Bonding of (E)-Benzil Monoxime
- Volumetric and Compressibility Studies of Some 1 : 1 Electrolytes in the Presence of Furosemide Using Transport Properties
- A Computational Study of 1 : 1 and 1 : 2 Complexes of Naphthalene with Dimethyl Ether
Articles in the same Issue
- Frontmatter
- 10.1515/zpch-2014-frontmatter1
- Representation of “Broad” Falloff Curves for Dissociation and Recombination Reactions
- Experimental Investigation of Dynamic Contact Angles on Horizontal and Inclined Surfaces Part I: Flat Silicon Oxide Surfaces
- Pd Supported on SnO2-Al2O3 Composite Supports for CO Oxidation – Designing Thermally Stable and Active Supports for Pd
- A New Catalyst Support Made of Bauxite: Preparation and Catalytic Properties
- Inelastic Neutron Scattering (INS) Study of Low Frequency Vibrations and Hydrogen Bonding of (E)-Benzil Monoxime
- Volumetric and Compressibility Studies of Some 1 : 1 Electrolytes in the Presence of Furosemide Using Transport Properties
- A Computational Study of 1 : 1 and 1 : 2 Complexes of Naphthalene with Dimethyl Ether
