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Theoretical molecular structures for partially bonded complexes of trimethylamine with SO2 and SO3: ab initio and density functional theory calculations
- Authors
- Choo, Jaebum; Kim, Sunghwan; Kwon, Younghi
- Issue Date
- 18-Oct-2002
- Publisher
- ELSEVIER SCIENCE BV
- Keywords
- ab initio method; density functional theory method; self-consistent reaction field method; TMA-SOx complexes
- Citation
- JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, v.594, no.3, pp 147 - 156
- Pages
- 10
- Journal Title
- JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
- Volume
- 594
- Number
- 3
- Start Page
- 147
- End Page
- 156
- ISSN
- 0166-1280
- Abstract
- The self-consistent reaction field (SCRF) method based on Onsager's reaction field theory is applied to investigate the effect of polar media on molecular structures of complexes of trimethylamime (TMA) with SOx (x = 2,3). The calculated SCRF N-S bond lengths at the MPW1PW91/6-311 + G(3df) level are in satisfactory agreement with the experimental N-S bond lengths for the TMA-SOx upon crystallization. The results are enough to demonstrate the usefulness of the reaction field theory in providing qualitative understanding of the medium effect on the partially bonded system such as TMA-SOx. (C) 2002 Elsevier Science B.V. All rights reserved.
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