Ab initio molecular orbital calculations at the MP2/6-3lG* level have been used to examine the structures and infrared spectra of a new class of compounds, the iminopropadienones, RN= C= C= C= O(R= H, CH3, and Ph). The agreement between calculated and experimental IR spectra of PhNCCCO, Ph15NCCC0, and PhNCC-I3CO is excellent. Inclusion of electron correlation is found to be important for the correct prediction of the ...
[Brown, Roger F. C.; Browne, Neil R.; Coulston, Karen J.; Eastwood, Frank W.; Irvine, Margaret J.; et al. Australian Journal of Chemistry, 1989 , vol. 42, # 8 p. 1321 - 1344]
