Molecular and crystal structure of 2,4,6-triazidopyrimidine and its chloro-substituted derivative

Abstract

Single-crystal X-ray diffraction combined with quantum-chemical calculations and ¹⁵N NMR spectroscopy is used to investigate the molecular and crystal structures of the high-energy 2,4,6-triazidopyrimidine and 2,4,6-triazido-5-chloropyrimidine and analyze the dependence of the structural parameters of their azido groups on the position in the pyrimidine ring.