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Intermolecular Interaction in Methylene Halide (CH(2)F(2), CH(2)Cl(2), CH(2)Br(2) and CH(2)I(2)) Dimers

The intermolecular interaction in difluoromethane, dichloromethane, dibromomethane, and diiodomethane dimers has been investigated using high level quantum chemical methods. The potential energy curve of intermolecular interaction along the C⋯C bond distance obtained using the coupled-cluster theory...

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Autores principales: Almásy, László, Bende, Attila
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2019
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6539938/
https://www.ncbi.nlm.nih.gov/pubmed/31083344
http://dx.doi.org/10.3390/molecules24091810
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author Almásy, László
Bende, Attila
author_facet Almásy, László
Bende, Attila
author_sort Almásy, László
collection PubMed
description The intermolecular interaction in difluoromethane, dichloromethane, dibromomethane, and diiodomethane dimers has been investigated using high level quantum chemical methods. The potential energy curve of intermolecular interaction along the C⋯C bond distance obtained using the coupled-cluster theory with singles, doubles, and perturbative triples excitations CCSD(T) were compared with values given by the same method, but applying the local (LCCSD(T)) and the explicitly correlated (CCSD(T)-F12) approximations. The accuracy of other theoretical methods—Hartree–Fock (HF), second order Møller–Plesset perturbation (MP2), and dispersion corrected DFT theory—were also presented. In the case of MP2 level, the canonical and the local-correlation cases combined with the density-fitting technique (DF-LMP2)theories were considered, while for the dispersion-corrected DFT, the empirically-corrected BLYP-D and the M06-2Xexchange-correlation functionals were applied. In all cases, the aug-cc-pVTZ basis set was used, and the results were corrected for the basis set superposition error (BSSE) using the counterpoise method. For each molecular system, several dimer geometries were found, and their mutual orientations were compared with the nearest neighbor orientations obtained in recent neutron scattering studies. The nature of the intermolecular interaction energy was discussed.
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spelling pubmed-65399382019-05-31 Intermolecular Interaction in Methylene Halide (CH(2)F(2), CH(2)Cl(2), CH(2)Br(2) and CH(2)I(2)) Dimers Almásy, László Bende, Attila Molecules Article The intermolecular interaction in difluoromethane, dichloromethane, dibromomethane, and diiodomethane dimers has been investigated using high level quantum chemical methods. The potential energy curve of intermolecular interaction along the C⋯C bond distance obtained using the coupled-cluster theory with singles, doubles, and perturbative triples excitations CCSD(T) were compared with values given by the same method, but applying the local (LCCSD(T)) and the explicitly correlated (CCSD(T)-F12) approximations. The accuracy of other theoretical methods—Hartree–Fock (HF), second order Møller–Plesset perturbation (MP2), and dispersion corrected DFT theory—were also presented. In the case of MP2 level, the canonical and the local-correlation cases combined with the density-fitting technique (DF-LMP2)theories were considered, while for the dispersion-corrected DFT, the empirically-corrected BLYP-D and the M06-2Xexchange-correlation functionals were applied. In all cases, the aug-cc-pVTZ basis set was used, and the results were corrected for the basis set superposition error (BSSE) using the counterpoise method. For each molecular system, several dimer geometries were found, and their mutual orientations were compared with the nearest neighbor orientations obtained in recent neutron scattering studies. The nature of the intermolecular interaction energy was discussed. MDPI 2019-05-10 /pmc/articles/PMC6539938/ /pubmed/31083344 http://dx.doi.org/10.3390/molecules24091810 Text en © 2019 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Almásy, László
Bende, Attila
Intermolecular Interaction in Methylene Halide (CH(2)F(2), CH(2)Cl(2), CH(2)Br(2) and CH(2)I(2)) Dimers
title Intermolecular Interaction in Methylene Halide (CH(2)F(2), CH(2)Cl(2), CH(2)Br(2) and CH(2)I(2)) Dimers
title_full Intermolecular Interaction in Methylene Halide (CH(2)F(2), CH(2)Cl(2), CH(2)Br(2) and CH(2)I(2)) Dimers
title_fullStr Intermolecular Interaction in Methylene Halide (CH(2)F(2), CH(2)Cl(2), CH(2)Br(2) and CH(2)I(2)) Dimers
title_full_unstemmed Intermolecular Interaction in Methylene Halide (CH(2)F(2), CH(2)Cl(2), CH(2)Br(2) and CH(2)I(2)) Dimers
title_short Intermolecular Interaction in Methylene Halide (CH(2)F(2), CH(2)Cl(2), CH(2)Br(2) and CH(2)I(2)) Dimers
title_sort intermolecular interaction in methylene halide (ch(2)f(2), ch(2)cl(2), ch(2)br(2) and ch(2)i(2)) dimers
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6539938/
https://www.ncbi.nlm.nih.gov/pubmed/31083344
http://dx.doi.org/10.3390/molecules24091810
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