Open AccessSynthesis, X-Ray Characterization, IR Vibrational Frequencies, NMR Chemical Shifts And DFT Properties Of 2,7-Dimethyl-2,7-Dicyanide-3,6-Diazaoctane
Author(s) -
Jamshid Chuliyev,
Feruzabonu Yusupova,
Abduakhad Kodirov,
K. K. Turgunov,
Elyor Berdimurodov
Publication year - 2020
Publication title -
international journal of innovative technology and exploring engineering
Language(s) - English
Resource type - Journals
ISSN - 2278-3075
DOI - 10.35940/ijitee.c7992.019320
Subject(s) - chemistry , reactivity (psychology) , density functional theory , x ray , computational chemistry , crystallography , molecule , carbon 13 nmr , stereochemistry , organic chemistry , physics , medicine , alternative medicine , pathology , quantum mechanics
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.