Synthesis, X-Ray Characterization, IR Vibrational Frequencies, NMR Chemical Shifts and DFT Properties of 2,7-Dimethyl-2,7-Dicyanide-3,6-Diazaoctane
Jamshid Chuliyev1, Feruzabonu Yusupova2, Abduakhad Kodirov3, Kambarali Turgunov4, Elyor Berdimurodov5
1Jamshid Chuliyev, Chemistry Department, Karshi Engineering Economical Institute, Karshi City, Uzbekistan.
2Feruzabonu Yusupova, Department of Natural Sciences, Karshi State University, Karshi City, Uzbekistan.
3Abduakhad Kodirov, Department of Natural Sciences, Karshi State University, Karshi City, Uzbekistan.
4Kambarali Turgunov, Chemistry department, Institute of Plant Substances, Tashkent City, Uzbekistan.
5Elyor Berdimurodov*, Department of Natural Sciences, Karshi State University, Karshi city, Uzbekistan.
Manuscript received on December 17, 2019. | Revised Manuscript received on December 24, 2019. | Manuscript published on January 10, 2020. | PP: 396-404 | Volume-9 Issue-3, January 2020. | Retrieval Number: C7992019320/2020©BEIESP | DOI: 10.35940/ijitee.C7992.019320
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© The Authors. Blue Eyes Intelligence Engineering and Sciences Publication (BEIESP). This is an open access article under the CC BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/)
Abstract: 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.
Keywords: α-Amino Nitriles, Density Functional Theory, Frequency, Molecular Orbitals, Electrostatic Potential
Scope of the Article: Frequency selective surface