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.
2004
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]
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11588/305416
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