Journal article
Iminopropadienones R–NCCCO and carbon suboxide, C3O2. Theoretical and experimental 13C NMR spectra
Journal of Molecular Structure: THEOCHEM, Vol.686(1-3), pp.31-36
2004
Abstract
The 13C NMR data of five iminopropadienones R–N6-point double bond; length half of m-dashC6-point double bond; length half of m-dashC6-point double bond; length half of m-dashC6-point double bond; length half of m-dashO as well as carbon suboxide, C3O2, have been examined theoretically and experimentally. The best theoretical results were obtained using the GIAO/B3LYP/6-31+G**//MP2/6-31G* level of theory, which reproduces the chemical shifts of the iminopropadienone substituents extremely well while underestimating those of the cumulenic carbons by 5–10 ppm. The computationally faster GIAO/HF/6-31+G**//B3LYP/6-31G* level is also adequate.
Details
- Title
- Iminopropadienones R–NCCCO and carbon suboxide, C3O2. Theoretical and experimental 13C NMR spectra
- Authors/Creators
- R. Koch (Author/Creator) - Carl von Ossietzky Universität OldenburgT. Bruhn (Author/Creator) - Carl von Ossietzky Universität OldenburgR.N. Veedu (Author/Creator) - The University of QueenslandC. Wentrup (Author/Creator) - The University of Queensland
- Publication Details
- Journal of Molecular Structure: THEOCHEM, Vol.686(1-3), pp.31-36
- Publisher
- Elsevier
- Identifiers
- 991005541914407891
- Copyright
- © 2004 Elsevier B.V. All rights reserved.
- Murdoch Affiliation
- Murdoch University
- Language
- English
- Resource Type
- Journal article
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