Iminopropadienones R–NCCCO and carbon suboxide, C3O2. Theoretical and experimental C NMR spectra |
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| Authors: | Rainer Koch Torsten Bruhn Rakesh Naduvile Veedu Curt Wentrup |
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| Institution: | aInstitut für Reine und Angewandte Chemie, Carl von Ossietzky Universität, P.O. Box 2503, D-26111 Oldenburg, Germany;bDepartment of Chemistry, School of Molecular and Microbial Sciences, The University of Queensland, Brisbane, Qld 4072, Australia |
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| Abstract: | The 13C NMR data of five iminopropadienones R–NCCCO 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. |
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| Keywords: | Iminopropadienones 13C NMR calculations Theoretical chemical shifts |
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