In our research work, we have synthesized 2,7-dimethyl-2,7-dicyanide-3,6-diazaoctane and confirmed its structure by using X-ray diffraction and spectrometric experiments. The experimentally obtained results were compared with theoretically results. The electronic properties of 2,7-dimethyl-2,7-dicyanide-3,6-diazaoctane have been analyzed by DFT. The energy band gap is computed at -1.800349 eV for the 2,7-dimethyl-2,7-dicyanide-3,6-diazaoctane shows that this molecular structure is lower kinetic stability and more reactivity. Molecular electrostatic potential map of electron density on an isosurface of electrostatic potential for the 2,7-dimethyl-2,7- dicyanide-3,6-diazaoctane indicates electron rich reactive sites were located over nitrogen (N≡C) atoms belong cyanide groups. Our research results will be important for syntheses new α-aminonitriles organic compounds and calculate theoretical properties of them.
CITATION STYLE
Chuliyev, J. … Berdimurodov*, E. (2020). Synthesis, X-Ray Characterization, IR Vibrational Frequencies, NMR Chemical Shifts And DFT Properties Of 2,7-Dimethyl-2,7-Dicyanide-3,6-Diazaoctane. International Journal of Innovative Technology and Exploring Engineering, 9(3), 396–404. https://doi.org/10.35940/ijitee.c7992.019320
Mendeley helps you to discover research relevant for your work.