Ab initio calculation of the molecular structure and electronic properties of carbodi-imide, HNCNH
- 1 January 1983
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Journal of the Chemical Society, Perkin Transactions 2
- No. 9,p. 1297-1300
- https://doi.org/10.1039/p29830001297
Abstract
Results of ab initio SCF calculations on carbodi-imide (HNCNH) are reported. The geometry is optimized by the analytical-gradient method using the split-valence 4-31 G basis set. The most stable geometry exhibits the non-linear –NCN– frame with an NCN angle of 172.8°. The calculated rotational and inversion barriers of the N–H group are shown to be very low and are almost the same (3.84 and 3.54 kcal mol–1 for rotation and inversion, respectively), confirming the configurational instability of this species. Some molecular properties have been calculated by the 6-31 G** basis set.Keywords
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