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KMID : 1059520150590030209
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Journal of the Korean Chemical Society
2015 Volume.59 No. 3 p.209 ~ p.214
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Theoretical Study of Acetic Acid-Sulfur Dioxide Complexes
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Lee Sang-Myeong
Sung Eun-Mo
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Abstract
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The formation of complexes between SO2 and acetic acid was studied theoretically. The ab initio and DFT calculations were performed with MP2 and B3LYP methods using 6-311++G(d,p), aug-cc-pVDZ and aug-cc-pVTZ basis sets. Six stable complexes were identified, and three stable bidentate complexes, C1, C2 and C3, were formed between SO2 and syn-acetic acid, which is more stable form of acetic acid. Anti-acetic acid also form three complexes, C4, C5 and C6, with SO2. C4 is bidentate and C5, C6 are monodentate complexes, which are less stable. The most stable complex, C1 has S...O=C and O...HO interactions, and the S...O and O...H distances are less than the sum of van der Waals radii. The vibrational frequencies of complexes were calculated and were compared with those of monomers. The frequency shifts after formation of complex were found, and the overall pattern of frequency shifts relative to monomers is similar among the six complexes.
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KEYWORD
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Acetic acid?SO2 complex, SO2?syn-acetic acid complex, SO2?anti-acetic acid complex
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