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Iminopropadienones R–NCCCO and carbon suboxide, C3O2. Theoretical and experimental 13C NMR spectra

Koch, R., Bruhn, T., Veedu, R.N. and Wentrup, C. (2004) Iminopropadienones R–NCCCO and carbon suboxide, C3O2. Theoretical and experimental 13C NMR spectra. Journal of Molecular Structure: THEOCHEM, 686 (1-3). pp. 31-36.

Link to Published Version: http://dx.doi.org/10.1016/j.theochem.2004.07.027
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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.

Publication Type: Journal Article
Publisher: Elsevier
Copyright: © 2004 Elsevier B.V. All rights reserved.
URI: http://researchrepository.murdoch.edu.au/id/eprint/27269
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