| Vibrational spectroscopic studies and DFT calculations on tribromoacetate and tribromoacetic acid in aqueous solution. | |
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MedLine Citation:
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PMID: 21646041 Owner: NLM Status: Publisher |
Abstract/OtherAbstract:
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Aqueous solutions of sodium tribromoacetate (NaCBr(3)CO(2)) and its corresponding acid (CBr(3)COOH) have been studied using Raman and infrared spectroscopy. The spectra of the species in solution were assigned according to symmetry C(s). Characteristic bands of CBr(3)CO(2)(-)(aq) and the tribromoacetic acid, CBr(3)COOH(aq), are discussed. For the hydrated anion, the CO(2) group, the symmetric CO(2) stretching mode at 1332cm(-1) and the asymmetric stretching mode at 1651cm(-1) are characteristic while the CO mode at 1730cm(-1) is characteristic for the spectra of the acid. The stretching mode, νC-C at 912cm(-1) for CBr(3)CO(2)(-)(aq) is 10cm(-1) lower in the anion compared with that of the acid. These characteristic modes are compared to those in acetate, CH(3)CO(2)(-)(aq). Coupling of the modes are fairly extensive and therefore DFT calculations have been carried out in order to compare the measured spectra with the calculated ones. The geometrical parameters such as bond length and bond angles of the tribromoacetate, and tribromoacetic acid have been obtained and may be compared with the ones published for other acetates and their conjugated acids. CBr(3)COOH(aq) is a moderately strong acid and the pK(a) value derived from quantitative Raman measurements is equal to -0.23 at 23°C. The deuterated acid CBr(3)COOD in heavy water has been measured as well and the assignments were given. |
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Authors:
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Wolfram W Rudolph; Gert Irmer |
Publication Detail:
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Type: JOURNAL ARTICLE Date: 2011-5-17 |
Journal Detail:
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Title: Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy Volume: - ISSN: 1873-3557 ISO Abbreviation: - Publication Date: 2011 May |
Date Detail:
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Created Date: 2011-6-7 Completed Date: - Revised Date: - |
Medline Journal Info:
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Nlm Unique ID: 9602533 Medline TA: Spectrochim Acta A Mol Biomol Spectrosc Country: - |
Other Details:
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Languages: ENG Pagination: - Citation Subset: - |
Copyright Information:
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Copyright © 2011 Elsevier B.V. All rights reserved. |
Affiliation:
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Medizinische Fakultät der TU Dresden, Institut für Virologie im MTZ, Fiedlerstr. 42, 01307 Dresden, Germany. |
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