Iminopropadienones, RN: C: C: C: O. Theory and experiment

T Mosandl, S Stadtmuller, MW Wong…

Index: Mosandl, Thomas; Stadtmueller, Stefan; Wong, Ming Wah; Wentrup, Curt Journal of Physical Chemistry, 1994 , vol. 98, # 4 p. 1080 - 1086

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Citation Number: 28

Abstract

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 ...