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231223s2009 xx |||||o 00| ||eng c |
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|a 10.1002/mrc.2339
|2 doi
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|a eng
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| 100 |
1 |
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|a Mocci, Francesca
|e verfasserin
|4 aut
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| 245 |
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|a DFT and multinuclear magnetic resonance studies of diazenedicarboxylates and related compounds
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|c 2009
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
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|a ƒa Online-Ressource
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|a Date Completed 09.02.2009
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|a Date Revised 18.12.2008
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|a published: Print
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|a Citation Status PubMed-not-MEDLINE
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|a 2008 John Wiley & Sons, Ltd.
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|a 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
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|a Journal Article
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|a Usai, Michele
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Cerioni, Giovanni
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Magnetic resonance in chemistry : MRC
|d 1985
|g 47(2009), 1 vom: 01. Jan., Seite 31-7
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|x 1097-458X
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|g year:2009
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|u http://dx.doi.org/10.1002/mrc.2339
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