An ab initio study of the relative stabilities of the isomers of CH₂N₂ and SiH₂N₂

Abstract

A b inztio SCF calculations of the equilibrium geometries have been carried out on nine possible isomers of MHzN2, where M = C or Si, and compared with the results of MNDO calculations. The results for the carbon compounds are in good agreement with available experimental data, but in the case of the silicon compounds, the molecules are predicted to be unstable with respect to decomposition to SiHz and Nz. The inclusion of electron correlation at the MP3 level does not alter the order of the relative stabilities, although the importance of the correlation contribution varies substantially between the different isomers.

Complex of Silylene with Nitrogen: A Combined Matrix‐Spectroscopic and Density Functional Theory Study

“…It is important to know, first of all, whether 1 will be stabilized by complexation with nitrogen. Early calculations of the H 2 N 2 Si energy hypersurface gave no hint of such an effect 11. Parallel to our investigations on the SiH 2 /nitrogen interaction, studies by Kawauchi et al 12.…”

Ab Initio investigation of the structures and stabilities of CH2N2, CHFN2, and CF2N2 isomers: Important consequences of MP2 optimizations

“…We present here a combined report of our results. These include not only 3 and 4, but also 5- 8 and three other CF2N2 isomers (9-11) from the previous study. lo 9 …”

Cyclic and ladder hydrogen bonded cyanamide oligomers: a density functional theory and many-body analysis approach

“…It is an interesting species for the industry also [54]. There are several theoretical [55][56][57][58][59][60][61][62][63] and experimental [64][65][66] investigation on this important species. The pyramidal structure about the amino nitrogen of cyanamide has been confirmed experimentally by microwave and high resolutions Fourier transform infrared spectroscopy as well as theoretically [59][60][61][65][66][67].…”