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Raman spectroscopic studies and DFT calculations on tribromoacetic acid and tribromoacetic acid-d.
MedLine Citation:
PMID:  22343076     Owner:  NLM     Status:  Publisher    
Abstract/OtherAbstract:
The Raman spectra of crystalline tribromoacetic acid (CBr(3)COOH), its deuterated analog (CBr(3)COOD) and a partially deuterated acid (CBr(3)COOD/H) have been measured using Raman spectroscopy. Density functional theory (DFT) calculations have been carried out in order to compare the measured spectra with the calculated ones and the bands have been assigned. The theoretical frequencies are close to the ones of the cyclic dimer in the crystal and this fact implies the "oriented gas" model for this compound. The three Raman active intermonomeric modes have been assigned. An extremely weak and broad (∼500cm(-1)) νOH band for (CBr(3)COOH)(2) centred at ∼3000cm(-1) could be detected. In addition, this band shows relatively sharp submaxima, irregularly spaced, assigned to overtones/summation bands of the COOH group. For the deuterated analog, (CBr(3)COOD)(2) the OD stretching band is centred at ∼2230cm(-1) and shows sharp submaxima as well. In the solid state the tribromoacetic acid consists of dimers while in aqueous solutions the tribromoacetic acid is in monomeric form.
Authors:
Wolfram W Rudolph; Gert Irmer
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Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2012-1-24
Journal Detail:
Title:  Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy     Volume:  90C     ISSN:  1873-3557     ISO Abbreviation:  -     Publication Date:  2012 Jan 
Date Detail:
Created Date:  2012-2-20     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  9602533     Medline TA:  Spectrochim Acta A Mol Biomol Spectrosc     Country:  -    
Other Details:
Languages:  ENG     Pagination:  165-172     Citation Subset:  -    
Copyright Information:
Copyright © 2012. Published by Elsevier B.V.
Affiliation:
Medizinische Fakultät der TU Dresden, Institut für Virologie im MTZ, Fiedlerstr. 42, 01307 Dresden, Germany.
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