| Investigation of the Low-Frequency Vibrations of Crystalline Tartaric Acid Using Terahertz Spectroscopy and Solid-State Density Functional Theory. | |
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MedLine Citation:
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PMID: 21846134 Owner: NLM Status: Publisher |
Abstract/OtherAbstract:
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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. |
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Authors:
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Ewelina M Witko; Timothy M Korter |
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Publication Detail:
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Type: JOURNAL ARTICLE Date: 2011-8-16 |
Journal Detail:
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Title: The journal of physical chemistry. A Volume: - ISSN: 1520-5215 ISO Abbreviation: - Publication Date: 2011 Aug |
Date Detail:
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Created Date: 2011-8-17 Completed Date: - Revised Date: - |
Medline Journal Info:
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Nlm Unique ID: 9890903 Medline TA: J Phys Chem A Country: - |
Other Details:
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Languages: ENG Pagination: - Citation Subset: - |
Affiliation:
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Department of Chemistry, Syracuse University , 1-014 Center for Science and Technology, Syracuse, New York 13244-4100, United States. |
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From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
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