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DFT and multinuclear magnetic resonance studies of diazenedicarboxylates and related compounds

✍ Scribed by Francesca Mocci; Michele Usai; Giovanni Cerioni

Publisher
John Wiley and Sons
Year
2009
Tongue
English
Weight
154 KB
Volume
47
Category
Article
ISSN
0749-1581

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✦ Synopsis

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 PBE0 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 © 2008 John Wiley & Sons, Ltd.

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