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    
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.
Ewelina M Witko; Timothy M Korter
Related Documents :
1989494 - Effect of single amino acid substitutions at positions 49 and 60 on the thermal unfoldi...
15977254 - Enhanced propionic acid fermentation by propionibacterium acidipropionici mutant obtain...
4904234 - Regulation of the escherichia coli tryptophan operon by early reactions in the aromatic...
1748284 - Acidic conditions permit effective nodulation of alfalfa by invasion-deficient rhizobiu...
12231864 - Catalytic properties of a newly discovered acyltransferase that synthesizes n-acylphosp...
10877004 - All-trans-retinoic acid and all-trans-retinoyl-beta-d-glucuronide alter the development...
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:  -    
Department of Chemistry, Syracuse University , 1-014 Center for Science and Technology, Syracuse, New York 13244-4100, United States.
Export Citation:
APA/MLA Format     Download EndNote     Download BibTex
MeSH Terms

From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine

Previous Document:  Nanostructural Studies on Monoelaidin-Water Systems at Low Temperatures.
Next Document:  The Five-Dimensional Incommensurate Structure of the Melilite Electrolyte [CaNd]2[Ga]2[Ga2O7]2.