A DFT study of the vicinal 3J(119Sn,13C) and 3J(119Sn,1H) coupling constantsin trimethyl- and chlorodimethylstannyl propanoates

Francesco Ferrante, Girolamo Casella, Giacomo Saielli, Alessandro Bagno

Risultato della ricerca: Articlepeer review

7 Citazioni (Scopus)

Abstract

We have tested the performance of DFT protocols, both at the Scalar relativistic ZORA and non-relativisticlevel of theory, for the calculation of the 3J(119Sn,13C) and 3J(119Sn,1H) vicinal couplings for a series offlexible organotin(IV) derivatives with formula XMe2SnCHRCHR0COOMe (X ¼ Me, Cl; R, R0 ¼ Me, Ph). Asatisfactory agreement between experimental and calculated vicinal couplings has been obtained bytaking into account the conformational behaviour of the compounds investigated. The protocols used,mainly the relativistic one, were found to give a correct picture of the populations and a sufficiently highoverall performance in calculating the vicinal couplings, thereby overcoming the use of empiricalKarplus-type relationships to infer geometrical parameters from 3J(119Sn,13C) and 3J(119Sn,1H).
Lingua originaleEnglish
pagine (da-a)139-146
Numero di pagine7
RivistaJournal of Organometallic Chemistry
Volume724
Stato di pubblicazionePublished - 2013

All Science Journal Classification (ASJC) codes

  • Biochemistry
  • Physical and Theoretical Chemistry
  • Organic Chemistry
  • Inorganic Chemistry
  • Materials Chemistry

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