Intermolecular interaction in methylene halide (CH2F2, CH2Cl2, CH2Br2 and CH2I2) dimers

L. Almásy, Attila Bende

Research output: Contribution to journalArticle

Abstract

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.

Original languageEnglish
Article number1810
JournalMolecules
Volume24
Issue number9
DOIs
Publication statusPublished - Jan 1 2019

Fingerprint

methylene
Discrete Fourier transforms
Dimers
halides
dimers
Methylene Chloride
Neutron scattering
Potential energy
deuterium fluorides
interactions
functionals
Geometry
Neutrons
neutron scattering
potential energy
perturbation
curves
geometry
approximation
excitation

Keywords

  • Halogen bonding
  • Intermolecular interaction
  • Methylene halide
  • molecular liquid
  • SAPT

ASJC Scopus subject areas

  • Analytical Chemistry
  • Chemistry (miscellaneous)
  • Molecular Medicine
  • Pharmaceutical Science
  • Drug Discovery
  • Physical and Theoretical Chemistry
  • Organic Chemistry

Cite this

Intermolecular interaction in methylene halide (CH2F2, CH2Cl2, CH2Br2 and CH2I2) dimers. / Almásy, L.; Bende, Attila.

In: Molecules, Vol. 24, No. 9, 1810, 01.01.2019.

Research output: Contribution to journalArticle

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