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EnglishWe have tested several DFT protocols, at the non-relativistic and relativistic ZORA (scalar and spin–orbit) levels, for the calculation of the 113Cd chemical shifts, δ(113Cd), for a number of cadmium complexes accounting for both different local coordination environments on the metal center, involving N, O and S ligands, and different geometrical arrangements. Moreover, suitable models as reference compounds for δ(113Cd) evaluation have been set up in order to propose a complete computational approach to calculate δ(113Cd) for cadmium complexes. Inclusion of relativistic corrections did not lead to any sensible improvement in the quality of results and, in this context, non-relativistic method, namely: B3LYP/Sadlej(Cd); 6-31g(d,p) (light atoms), showed to be the best approach to calculate δ(113Cd) for the classes of compounds investigated
Casella, G., Ferrante, F., & Saielli, G. (2016). DFT calculation of NMR delta(Cd-113) in cadmium complexes. POLYHEDRON, 117(-), 48-56 [10.1016/j.poly.2016.05.038].
| Data di pubblicazione: | 2016 | |
| Titolo: | DFT calculation of NMR delta(Cd-113) in cadmium complexes | |
| Autori: | ||
| Citazione: | Casella, G., Ferrante, F., & Saielli, G. (2016). DFT calculation of NMR delta(Cd-113) in cadmium complexes. POLYHEDRON, 117(-), 48-56 [10.1016/j.poly.2016.05.038]. | |
| Rivista: | ||
| Digital Object Identifier (DOI): | http://dx.doi.org/10.1016/j.poly.2016.05.038 | |
| Abstract: | We have tested several DFT protocols, at the non-relativistic and relativistic ZORA (scalar and spin–orbit) levels, for the calculation of the 113Cd chemical shifts, δ(113Cd), for a number of cadmium complexes accounting for both different local coordination environments on the metal center, involving N, O and S ligands, and different geometrical arrangements. Moreover, suitable models as reference compounds for δ(113Cd) evaluation have been set up in order to propose a complete computational approach to calculate δ(113Cd) for cadmium complexes. Inclusion of relativistic corrections did not lead to any sensible improvement in the quality of results and, in this context, non-relativistic method, namely: B3LYP/Sadlej(Cd); 6-31g(d,p) (light atoms), showed to be the best approach to calculate δ(113Cd) for the classes of compounds investigated | |
| URL: | http://www.sciencedirect.com/science/article/pii/S0277538716301899 | |
| Settore Scientifico Disciplinare: | Settore CHIM/03 - Chimica Generale E Inorganica Settore CHIM/02 - Chimica Fisica | |
| Appare nelle tipologie: | 1.01 Articolo in rivista |
File in questo prodotto:
| File | Descrizione | Tipologia | Licenza | |
|---|---|---|---|---|
| POLY_2016.pdf | Articolo principale | N/A | Administrator Richiedi una copia | |
| POLY_2016_SUPPINFO.pdf | Materiale supplementare | N/A | Open Access Visualizza/Apri |
http://hdl.handle.net/10447/178854
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