J. Moffat
May 1, 1977
Citations
0
Influential Citations
4
Citations
Journal
Journal of Molecular Structure
Abstract
Abstract Ab initio calculations using a minimal basis set were employed to obtain geometry-optimized nuclear configurations for cyanamide, difluorocyanamide and dimethylcyanamide. The geometry-optimized structures in all cases predict a pyramidal amide form with the pyramidal nature increasing from difluorocyanamide to dimethylcyanamide, in agreement with previous experimental results. In addition, with all three molecules, the calculations predict a bent NCN bond, in agreement with experimental data for difluorocyanamide. However, no previously reported experimental work for either cyanamide or dimethylcyanamide has provided evidence for such an observation. Population analyses are examined to provide information on the factors contributing to the structures of these molecules.