Molecular Structure of 1,3,5-Triazine in Gas, Solution, and Crystal Phases and by ab Initio Calculations

Abstract

The rα, r0, and rs structures of 1,3,5-triazine (12C314N3H3) have been determined in the gas phase by analysis of electron diffraction data and high-resolution FTIR spectra, including those for the isotopomers 12C315N3H3, 13C314N3H3, 13C315N3H3, and 12C314N3D3, in solution in liquid crystal solvents by NMR spectroscopy, and by ab initio calculations. Combining gas- and solution-phase data in a single analysis yields a very precise structure, with final parameter values (rα°) r(C−N) 133.68(1) pm, r(C−H) 108.9(2) pm, and ∠(CNC) 113.82(9)°. The final structure obtained is also compared with the crystal structure.