Blue‐shifted H‐bond in aromatic sulfines: An ab initio calculation | Zendy

Roohi H. | Zendy; Machiabadi B. | Zendy

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Blue‐shifted H‐bond in aromatic sulfines: An ab initio calculation

Author(s) -

Roohi H.,

Machiabadi B.

Publication year - 2007

Publication title -

international journal of quantum chemistry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.484

H-Index - 105

eISSN - 1097-461X

pISSN - 0020-7608

DOI - 10.1002/qua.21295

Subject(s) - natural bond orbital , intramolecular force , chemistry , ab initio , hydrogen bond , computational chemistry , bond , atoms in molecules , bond length , crystallography , molecule , density functional theory , stereochemistry , organic chemistry , crystal structure , finance , economics

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

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