The challenging task of reproducing solvent effects on computed nuclear shieldings requires a careful analysis of different solvation models: We have compared the performances of continuum, cluster, and molecular dynamics approaches for sp(3) and sp(2) O-17 in aqueous solution. The various solvation models have to be combined to reproduce the experimental results satisfactorily; a different behavior is found for the two hybridization states of the oxygen atom. The proposed procedure allows the accurate calculation of solvent effects on the nuclear shielding, and the separation of the main effects contributing to this quantity.
Different models for the calculation of solvent effects on 17O nuclear magnetic shielding / Cossi, Maurizio; Crescenzi, Orlando. - In: THE JOURNAL OF CHEMICAL PHYSICS. - ISSN 0021-9606. - STAMPA. - 118:19(2003), pp. 8863-8872. [10.1063/1.1566734]
Different models for the calculation of solvent effects on 17O nuclear magnetic shielding
COSSI, MAURIZIO;CRESCENZI, ORLANDO
2003
Abstract
The challenging task of reproducing solvent effects on computed nuclear shieldings requires a careful analysis of different solvation models: We have compared the performances of continuum, cluster, and molecular dynamics approaches for sp(3) and sp(2) O-17 in aqueous solution. The various solvation models have to be combined to reproduce the experimental results satisfactorily; a different behavior is found for the two hybridization states of the oxygen atom. The proposed procedure allows the accurate calculation of solvent effects on the nuclear shielding, and the separation of the main effects contributing to this quantity.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
