Ab initio calculations of the structures and energies of gas phase isomeric C 3N 4 molecules

Abstract

Ab initio calculations, including electron correlation, have been performed with split-valence plus polarization basis sets for isomeric C 3N 4 gas phase structures. The minimum energy configuration at the MP2(FC)/6-31G ∗ level of theory is a linear chain rather than the tricyanoamine structure suggested in the literature. The latter, a planar structure, is predicted to lie 8.55 kcal mol −1 higher in energy, while a pyramidal configuration is 5.13 kcal mol −1 above the planar isomer. This is the first reported comparison of the possible gas phase C 3N 4 isomers, which could be important to the current efforts in the production of the crystalline material β-C 3N 4.