| Competition between halogen, dihalogen and hydrogen bonds in bromo- and iodomethanol dimers. | |
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MedLine Citation:
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PMID: 23296565 Owner: NLM Status: Publisher |
Abstract/OtherAbstract:
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O-H…X and O-H…O H-bonds as well as C-X…X dihalogen and C-X…O halogen bonds have been investigated in halomethanol dimers (bromomethanol dimer, iodomethanol dimer, difluorobromomethanol…bromomethanol complex and difluoroiodomethanol…iodomethanol complex). Structures of all complexes were optimized at the counterpoise-corrected MP2/cc-pVTZ level and single-point energies were calculated at the CCSD(T)/aug-cc-pVTZ level. Energy decomposition for the bromomethanol dimer complex was performed using the DFT-SAPT method based on the aug-cc-pVTZ basis set. OH…O and OH…X H-bonds are systematically the strongest in all complexes investigated, with the former being the strongest bond. Halogen and dihalogen bonds, being of comparable strength, are weaker than both H-bonds but are still significant. The strongest bonds were found in the difluoroiodomethanol…iodomethanol complex, where the O-H…O H-bond exceeds 7 kcal mol(-1), and the halogen and dihalogen bonds exceed 2.5 and 2.3 kcal mol(-1), respectively. Electrostatic energy is dominant for H-bonded structures, in halogen bonded structures electrostatic and dispersion energies are comparable, and, finally, for dihalogen structures the dispersion energy is clearly dominant. |
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Authors:
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Kevin E Riley; Jan Rezáč; Pavel Hobza |
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Publication Detail:
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Type: JOURNAL ARTICLE Date: 2013-1-8 |
Journal Detail:
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Title: Journal of molecular modeling Volume: - ISSN: 0948-5023 ISO Abbreviation: J Mol Model Publication Date: 2013 Jan |
Date Detail:
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Created Date: 2013-1-8 Completed Date: - Revised Date: - |
Medline Journal Info:
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Nlm Unique ID: 9806569 Medline TA: J Mol Model Country: - |
Other Details:
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Languages: ENG Pagination: - Citation Subset: - |
Affiliation:
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Department of Chemistry, Xavier University of Louisiana, New Orleans, LA, 17025, USA, kev.e.riley@gmail.com. |
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From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
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