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Title: Complexation of n SO{sub 2} molecules (n = 1, 2, 3) with formaldehyde and thioformaldehyde

Ab initio and density functional theory calculations are used to examine complexes formed between H{sub 2}CO and H{sub 2}CS with 1, 2, and 3 molecules of SO{sub 2}. The nature of the interactions is probed by a variety of means, including electrostatic potentials, natural bond orbital, atoms in molecules, energy decomposition, and electron density redistribution maps. The dimers are relatively strongly bound, with interaction energies exceeding 5 kcal/mol. The structures are cyclic, containing both a O/S⋯S chalcogen bond and a CH⋯O H-bond. Addition of a second SO{sub 2} molecule leads to a variety of heterotrimer structures, most of which resemble the original dimer, where the second SO{sub 2} molecule engages in a chalcogen bond with the first SO{sub 2}, and a C⋯O attraction with the H{sub 2}CX. Some cooperativity is apparent in the trimers and tetramers, with an attractive three-body interaction energy and shortened intermolecular distances.
Authors:
 [1] ;  [2] ;  [3]
  1. Instituto de Química Médica, CSIC, Juan de la Cierva, 3, E-28006, Madrid (Spain)
  2. (United States)
  3. Department of Chemistry and Biochemistry, Utah State University, Logan, Utah 84322-0300 (United States)
Publication Date:
OSTI Identifier:
22255280
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 140; Journal Issue: 3; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; DENSITY FUNCTIONAL METHOD; ELECTRON DENSITY; FORMALDEHYDE; MOLECULES; SULFUR DIOXIDE