Density Functional Study of New Synthesized 1,2,3-triazole Compounds: Vibrational Frequencies and NMR Properties

1,2,3-Triazole compounds are the important nitrogen heterocyclic molecules and have beenfound to possess a broad spectrum of biological activities [1-3]. Recently, some new 1,2,3-triazolespecies were prepared through multi-component reaction of primary and secondary amines, 2-chloroacetyl chloride, sodium azide and terminal alkynes via copper-catalyzed click reaction. Inthis work, the optimized structure, vibrational wave numbers, and NMR properties of thesecompounds were calculated at the density functional theory (DFT), utilizing Becke s threeparameterexchange functional, with the Lee-Yang-Parr non-local correlation functional(B3LYP) and the 6-31G (d, p) basis set[4]. It was found that the spectroscopic data obtained inthis work can support the structural and electronic properties of these new 1,2,3-triazolederivatives. Vibrational analysis and the investigation of the NMR properties including correctedisotropic hydrogen and carbon chemical shifts confirm their comparative structural andelectronic properties. Results obtained showed that the suggested reaction may be affected byazide substitution.

Keywords:

Density Functional Theory (DFT) , 1 , 2 , 3-Triazole Compounds , Vibrational Frequencies , NMR Properties