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    National Tsing Hua University Institutional Repository > 理學院 > 化學系 > 期刊論文 >  Ab initio computational modeling on the tautomerism of monochalcogenocarboxylic acids CH3C(=O)XH (X = S, Se, and Te) in the polar and aprotic solution


    Please use this identifier to cite or link to this item: http://nthur.lib.nthu.edu.tw/dspace/handle/987654321/57754


    Title: Ab initio computational modeling on the tautomerism of monochalcogenocarboxylic acids CH3C(=O)XH (X = S, Se, and Te) in the polar and aprotic solution
    Authors: Li, Qiang-Gen;Liang, Guo-Ming;Wang, Xin;Chu, San-Yan;Ren, Yi
    教師: 儲三陽
    Date: 2007
    Publisher: Wiley-Blackwell
    Relation: International Journal of Quantum Chemistry, Wiley-Blackwell, Volume 107, Issue 4, MAR 15 2007, Pages 921-929
    Keywords: RAY CRYSTALLOGRAPHY
    AQUEOUS-SOLUTION
    ORGANOSELENIUM COMPOUNDS
    RESONANCE RAMAN-SPECTROSCOPY
    INTRAMOLECULAR PROTON-TRANSFER
    Abstract: Computational modeling by an ab initio molecular orbital method (HF and MP2) with the 6-311+G(d,p) and 6-311++G(2df,2pd) basis sets on the tautomerism of three monochalcogenocarboxylic acids CH3C(=O)XH (X = S, Se, and Te) in the polar and aprotic solution tetrahydrofuran (THF) was undertaken using the combined supramolecular/continuum method, in which CH3OCH3 was considered as a realistic model for THF in the supermolecule. Our calculations showed that the tautomerism involving CH3OCH3 not only gives the preference of the enol form CH3C(=X)OH (X = S, Se, and Te) in the tautomeric equilibrium, but also significantly lowers the tautomeric barriers by > 34 kJ/mol in THF solution. These results support the experiments of Kato and coworkers, in contrast with earlier Delaere et al.'s theoretical prediction for the tautomeric barrier of thioformic acid HC(=O)(SHO)-O-...(CH3)(2), in which the barrier is increased by similar to 6 kJ/mol relative to reactants complex because of the constraint in locating the tautomeric transition structure.
    URI: http://as.wiley.com/
    http://nthur.lib.nthu.edu.tw/dspace/handle/987654321/57754
    Appears in Collections:[化學系] 期刊論文

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