Blue‐shifted H‐bond in aromatic sulfines: An ab initio calculation |
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| Authors: | H Roohi B Machiabadi |
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| Institution: | 1. Department of Chemistry, Faculty of Science, University of Sistan and Balouchestan, Zahedan, IranDepartment of Chemistry, Faculty of Science, University of Sistan and Balouchestan, Zahedan, Iran;2. Department of Chemistry, Faculty of Science, University of Sistan and Balouchestan, Zahedan, Iran |
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| Abstract: | The intramolecular C? H···O?S H‐bond in the aromatic sulfines, HRC?S?O, was analyzed by NBO and QTAIM methods. The results of QTAIM analysis at the MP2/aug‐cc‐pVDZ level of theory show that the C? H···O?S H‐bond meets all the characteristics of an improper, blue shift hydrogen bond. NBO analysis at the MP2/6–31++G(d,p)//MP2/aug‐cc‐pVDZ level predicts a normal relationship between change of bond length and C? H rehybridization. © 2007 Wiley Periodicals, Inc. Int J Quantum Chem, 2007 |
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| Keywords: | aromatic sulfines blue‐shifted H‐bond NBO and QTAIM analyses |
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