Complexation of n SO{sub 2} molecules (n = 1, 2, 3) with formaldehyde and thioformaldehyde
- Instituto de Química Médica, CSIC, Juan de la Cierva, 3, E-28006, Madrid (Spain)
- Department of Chemistry and Biochemistry, Utah State University, Logan, Utah 84322-0300 (United States)
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.
- OSTI ID:
- 22255280
- Journal Information:
- Journal of Chemical Physics, Vol. 140, Issue 3; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
Similar Records
Electric Field Effects on the Intermolecular Interactions in Water Whiskers: Insight from Structures, Energetics, and Properties
Interactions of methylamine and ammonia with atmospheric nucleation precursor H{sub 2}SO{sub 4} and common organic acids: Thermodynamics and atmospheric implications