A DFT study of the Karplus-type dependence of vicinal 3J(Sn–C-X-C), X=N,O,S, in organotin(IV) compounds: application to conformationally flexible systems

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Abstract

ZORA relativistic and non-relativistic DFT protocols have been used to investigate vicinal couplingconstants, 3J(Sn–C-X-C), in several organotin(IV) compounds, with particular emphasis on cyclica-aminoorganostannanes. The dependence of the coupling constant on the heteroatom X (X = N,O,S)in the coupling path, and, for X = N, its substituents, has been studied in detail. Theelectron-withdrawing strength of the N-substituents has been found to strongly affect the magnitudeand shape of the Karplus-type curve. The results obtained for the simple model systems, having no orlittle conformational flexibility, have helped in rationalizing the data concerning real flexible cyclicsystems recently investigated in the literature. For these intricate cases a population analysis of variousconformers has allowed to obtain a very good agreement between calculated and experimental data. Itis therefore established that NMR J couplings, together with DFT calculations, are a very useful tool toinvestigate conformational issues in solution by comparison of experimental and weighted averagecalculated values
Lingua originaleEnglish
pagine (da-a)2711-2718
Numero di pagine8
RivistaORGANIC & BIOMOLECULAR CHEMISTRY
Volume8
Stato di pubblicazionePublished - 2010

All Science Journal Classification (ASJC) codes

  • Biochemistry
  • Physical and Theoretical Chemistry
  • Organic Chemistry

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