The solvent effect on 17O isotropic shielding was computed by different methods: the polarizable continuum model and a mixed approach, including a few real solvent mols. treated as the solute. The behavior of protic and aprotic solvents is markedly different: the continuum approach describes well the obsd. shielding at various dielec. consts. for aprotic solvents, while the mixed procedure is needed when H bonds to the magnetic center are present.
Solvent effects on 17O nuclear magnetic shielding: N-methylformamide in polar and apolar solutions / Cossi, Maurizio; Crescenzi, Orlando. - In: THEORETICAL CHEMISTRY ACCOUNTS. - ISSN 1432-881X. - STAMPA. - 111:2-6(2004), pp. 162-167. [10.1007/s00214-003-0545-0]
Solvent effects on 17O nuclear magnetic shielding: N-methylformamide in polar and apolar solutions
COSSI, MAURIZIO;CRESCENZI, ORLANDO
2004
Abstract
The solvent effect on 17O isotropic shielding was computed by different methods: the polarizable continuum model and a mixed approach, including a few real solvent mols. treated as the solute. The behavior of protic and aprotic solvents is markedly different: the continuum approach describes well the obsd. shielding at various dielec. consts. for aprotic solvents, while the mixed procedure is needed when H bonds to the magnetic center are present.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
