Iminopropadienones R-N=C=C=C=O and carbon suboxide, C3O2. Theoretical and experimental 13C NMR spectra

Koch, R., Bruhn, T., Naduvile Veedu, R. and Wentrup, C. (2004) Iminopropadienones R-N=C=C=C=O and carbon suboxide, C3O2. Theoretical and experimental 13C NMR spectra. Journal of Molecular Structure (Theochem), 686 1-3: 31-36. doi:10.1016/j.theochem.2004.07.027


Author Koch, R.
Bruhn, T.
Naduvile Veedu, R.
Wentrup, C.
Title Iminopropadienones R-N=C=C=C=O and carbon suboxide, C3O2. Theoretical and experimental 13C NMR spectra
Journal name Journal of Molecular Structure (Theochem)   Check publisher's open access policy
ISSN 0166-1280
Publication date 2004-01-01
Sub-type Article (original research)
DOI 10.1016/j.theochem.2004.07.027
Open Access Status Not Open Access
Volume 686
Issue 1-3
Start page 31
End page 36
Total pages 6
Place of publication Amsterdam
Publisher Elsevier Science
Language eng
Subject C1
250303 Physical Organic Chemistry
780103 Chemical sciences
Abstract The C-13 NMR data of five iminopropadienones R-N=C=C=C=O 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/6-31 G* level is also adequate. (C) 2004 Elsevier B.V. All rights reserved.
Keyword Chemistry, Physical
Iminopropadienones
C-13 Nmr Calculations
Theoretical Chemical Shifts
Density-functional Theory
Molecular-orbital Methods
Chemical-shifts
Basis-sets
Perturbation-theory
Magnetic-resonance
Correlation-energy
(2-pyridyl)iminopropadienone
Pyridopyrimidinones
Interconversion
Q-Index Code C1

Document type: Journal Article
Sub-type: Article (original research)
Collections: 2005 Higher Education Research Data Collection
School of Chemistry and Molecular Biosciences
 
Versions
Version Filter Type
Citation counts: TR Web of Science Citation Count  Cited 10 times in Thomson Reuters Web of Science Article | Citations
Scopus Citation Count Cited 9 times in Scopus Article | Citations
Google Scholar Search Google Scholar
Created: Wed, 15 Aug 2007, 14:15:35 EST