Document Detail


Investigation of the Low-Frequency Vibrations of Crystalline Tartaric Acid Using Terahertz Spectroscopy and Solid-State Density Functional Theory.
MedLine Citation:
PMID:  21846134     Owner:  NLM     Status:  Publisher    
Abstract/OtherAbstract:
The room temperature and cryogenic terahertz (THz) spectra (10-95 cm(-1)) of l-tartaric acid and dl-tartaric acid were investigated. At 293 K, the l-tartaric acid spectrum showed four absorption features at 36.4, 61.6, 78.7, and 87.3 cm(-1) in the experimental spectrum. Once cooled to 78 K, these features narrowed and shifted to 35.9, 63.4, 81.1, and 90.1 cm(-1). The THz spectrum of dl-tartaric acid is significantly different, containing only a single absorption at 79.9 cm(-1) at room temperature, which shifts to 82.9 cm(-1) at 78 K. Solid-state density functional theory calculations [B3LYP/6-311G(2d,2p)] were performed to simulate the crystalline structure of both molecular solids and to assign the observed spectral features to specific atomic motions. The THz spectrum of l-tartaric acid is particularly interesting in that it contains a theoretically unaccounted for spectral feature that may arise from second-order phonon processes and also exhibits an anomalous red-shifting absorption feature with cooling that is shown to originate from negative thermal expansion of the crystal.
Authors:
Ewelina M Witko; Timothy M Korter
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Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2011-8-16
Journal Detail:
Title:  The journal of physical chemistry. A     Volume:  -     ISSN:  1520-5215     ISO Abbreviation:  -     Publication Date:  2011 Aug 
Date Detail:
Created Date:  2011-8-17     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  9890903     Medline TA:  J Phys Chem A     Country:  -    
Other Details:
Languages:  ENG     Pagination:  -     Citation Subset:  -    
Affiliation:
Department of Chemistry, Syracuse University , 1-014 Center for Science and Technology, Syracuse, New York 13244-4100, United States.
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