A DFT study of the ionization and electron attachment of 2-azido pyridine.


A DFT study using B3LYP/6-31G(d,p) level of theory is pursued to investigate the energy and geometry changes of 2-azido pyridine isomers in the S0, D0(+), and D0(-). In S0, cis-2 azidopyridine is the most stable, followed by cyclic tetrazole and trans isomer is the least stable. In D0(+), the cis isomer is the most stable, followed by trans isomer, and… (More)
DOI: 10.1016/j.saa.2014.10.085


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