acidity of hoch, hscn, hnco, hncs: a treatment from the viewpoint of ab initio approach

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ID: 132505
2005
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Abstract
The electronic structures of the molecules HOCN, HSCN, HNCO, HNCS and the anions [OCN]-, [SCN]- have been investigated ab initio at the RHF/6-31G(d), RHF/6-31G(d,p), MP2/6-31G(d)//RHF/6-31G(d) and MP2/6-31G(d,p)//RHF/6-31G(d,p) theory levels. The thermodynamic stability of the HNCO and HNCS molecules was shown to be higher than that of the HOCH and HSCN molecules, respectively.The following series of the alteration of the protolytes strength HSCN > HOCH, HNCS > HNCO, HOCN > HNCO, HSCN > HNCS was substantiated. The computations taking into account the electronic correlation (MP2/6-31G(d)//RHF/6-31G(d) and MP2/6-31G(d,p)//RHF/6-31G(d,p)) reflect the general sequence of change in the proton-donor properties: HSCN > HOCN > HNCS > HNCO, coinciding with the order of descending hydrophobicity of the compounds. The comparative proton-donor ability of the above acids in aqueous solutions is determined basically from the electronic structure and size of their molecules and anions [OCN]-, [SCN]-, but not on medium effects.
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pankratov2005journalacidity Use this key to autocite in the manuscript while using SciMatic Manuscript Manager or Thesis Manager
Authors ;ALEXEI N. PANKRATOV;SERGEI S. KHMELEV
Journal meditsinskaia radiologiia
Year 2005
DOI
DOI not found
URL
http://www.shd.org.yu/HtDocs/SHD/vol70/No10/JSCS_V70_No10-07.pdf
Keywords
acidity ab initio quantum chemical consideration

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