A number of diazenedicarboxylates have been studied by multinuclear magnetic resonance ((17)O, (15)N, (13)C) and compared with analogous fumaric, maleic, and phthalic diesters; the investigation of selected compounds of these classes was complemented by density functional theory (DFT) calculations using a polarizable continuum model (PCM) for the solvent, employing the PBEO functional together with the 6-311G(d,p) basis set for geometry optimization, and the 6-311 +G(2d,p) basis set for calculating the NMR shielding using the gauge-including atomic orbital (GIAO) method. This combined approach provided important information about the preferred conformations in chloroform and their influence on the NMR parameters. Copyright (C) 2008 John Wiley & Sons, Ltd.
DFT and multinuclear magnetic resonance studies of diazenedicarboxylates and related compounds
MOCCI, FRANCESCA;USAI, MICHELE;CERIONI, GIOVANNI
2009-01-01
Abstract
A number of diazenedicarboxylates have been studied by multinuclear magnetic resonance ((17)O, (15)N, (13)C) and compared with analogous fumaric, maleic, and phthalic diesters; the investigation of selected compounds of these classes was complemented by density functional theory (DFT) calculations using a polarizable continuum model (PCM) for the solvent, employing the PBEO functional together with the 6-311G(d,p) basis set for geometry optimization, and the 6-311 +G(2d,p) basis set for calculating the NMR shielding using the gauge-including atomic orbital (GIAO) method. This combined approach provided important information about the preferred conformations in chloroform and their influence on the NMR parameters. Copyright (C) 2008 John Wiley & Sons, Ltd.
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