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- W2015255621 abstract "The intramolecular CH···OS H-bond in the aromatic sulfines, HRCSO, was analyzed by NBO and QTAIM methods. The results of QTAIM analysis at the MP2/aug-cc-pVDZ level of theory show that the CH···OS 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 CH rehybridization. © 2007 Wiley Periodicals, Inc. Int J Quantum Chem, 2007" @default.
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- W2015255621 date "2007-01-01" @default.
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- W2015255621 title "Blue-shifted H-bond in aromatic sulfines: An ab initio calculation" @default.
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- W2015255621 doi "https://doi.org/10.1002/qua.21295" @default.
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