| Self-association of acetic acid in dilute deuterated chloroform. Wide-range spectral reconstructions and analysis using FTIR spectroscopy, BTEM, and DFT. | |
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MedLine Citation:
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PMID: 21043480 Owner: NLM Status: In-Process |
Abstract/OtherAbstract:
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The binary solution of acetic acid in CDCl(3) was studied at room pressure on the interval T = 293-313 K with a series of acetic acid concentrations up to 0.16 M. In-situ Fourier transform infrared (FTIR) spectroscopy measurements on the interval of 400-3800 cm(-1) were utilized as the analytical method to monitor the spectral changes due to self-association of acetic acid. The band-target entropy minimization (BTEM) algorithm was employed to reconstruct the underlying pure component spectra. Analysis successfully provided two major spectral estimates of acetic acid, namely, the monomer (primarily in the form of monomer-CDCl(3) complex) and the centrosymmetric cyclic dimer. In addition, analysis provided one minor spectral estimate containing signals from both noncyclic dimers and higher aggregates. Also, spectral estimates were obtained for phosgene and water which were present at trace levels even though considerable precaution was taken to conduct the experiments under anhydrous and anaerobic conditions. Density functional theory (DFT) calculation was performed to assign the acetic acid structures corresponding to the BTEM spectral estimates. Since the structure of dilute acetic acid has been the subject of numerous studies, the present investigation helps to resolve some issues concerning the speciation of acetic acid at low concentrations in low polarity solvents. In particular, the present study provides for the first time, wide-range spectral reconstructions of the species present. |
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Authors:
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Martin Tjahjono; Shuying Cheng; Chuanzhao Li; Marc Garland |
Publication Detail:
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Type: Journal Article Date: 2010-11-02 |
Journal Detail:
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Title: The journal of physical chemistry. A Volume: 114 ISSN: 1520-5215 ISO Abbreviation: J Phys Chem A Publication Date: 2010 Nov |
Date Detail:
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Created Date: 2010-11-22 Completed Date: - Revised Date: - |
Medline Journal Info:
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Nlm Unique ID: 9890903 Medline TA: J Phys Chem A Country: United States |
Other Details:
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Languages: eng Pagination: 12168-75 Citation Subset: - |
Affiliation:
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Institute of Chemical and Engineering Sciences, Agency for Science, Technology and Research, 1 Pesek Road, Jurong Island, Singapore 627833, Singapore. martin_tjahjono@ices.a-star.edu.sg |
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From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
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