http://www.cnr.it/ontology/cnr/individuo/prodotto/ID171989
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 (Articolo in rivista)
- Type
- Label
- 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 (Articolo in rivista) (literal)
- Anno
- 2010-01-01T00:00:00+01:00 (literal)
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
- 10.1039/c000679c (literal)
- Alternative label
Girolamo Casella; Francesco Ferrante; Giacomo Saielii (2010)
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
in Organic & biomolecular chemistry
(literal)
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
- Girolamo Casella; Francesco Ferrante; Giacomo Saielii (literal)
- Pagina inizio
- Pagina fine
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#altreInformazioni
- Il lavoro ha ottenuto la Inside Front Cover della rivista (literal)
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
- Rivista
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#note
- http://dx.doi.org/10.1039/c0ob90008g (literal)
- Note
- ISI Web of Science (WOS) (literal)
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
- Dipartimento di Chimica Inorganica e Analitica \"Stanislao Cannizzaro\",
Universit`a degli Studi di Palermo, Viale delle Scienze, Parco D'Orleans II,
Ed. 17, 90128 Palermo, Italy.
Dipartimento di Chimica Fisica \"Filippo Accascina\", Universit`a degli Studi
di Palermo, Viale delle Scienze, Parco D'Orleans II, Ed. 17, 90128 Palermo,
Italy.
Istituto per la Tecnologia delle Membrane del CNR, Unità di Padova and
Dipartimento di Scienze Chimiche, Via Marzolo, 1 35131, Padova, Italy (literal)
- Titolo
- 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 (literal)
- Abstract
- ZORA relativistic and non-relativistic OFT protocols have been used to investigate vicinal coupling constants, (3)J(Sn-C-X-C), in several organotin(IV) compounds, with particular emphasis on cyclic alpha-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. The electron-withdrawing strength of the N-substituents has been found to strongly affect the magnitude and shape of the Karplus-type curve. The results obtained for the simple model systems, having no or little conformational flexibility, have helped in rationalizing the data concerning real flexible cyclic systems recently investigated in the literature. For these intricate cases a population analysis of various conformers has allowed to obtain a very good agreement between calculated and experimental data. It is therefore established that NMR J couplings, together with OFT calculations, are a very useful tool to investigate conformational issues in solution by comparison of experimental and weighted average calculated values. (literal)
- Prodotto di
- Autore CNR
Incoming links:
- Prodotto
- Autore CNR di
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#rivistaDi