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Journal of Structural Chemistry

, Volume 59, Issue 3, pp 529–540 | Cite as

Molecular Structure, Electronic Properties, Homo–Lumo, MEP and NBO Analysis of (N-Isocyanimino) Triphenylphosphorane (Ph3PNNC): DFT Calculations

  • A. Ramazani
  • M. Sheikhi
  • Y. Hanifehpour
  • P. A. Asiabi
  • S. W. Joo
Article
  • 38 Downloads

Abstract

N-isocyaniminotriphenylphosphorane (Ph3PNNC) is a type of iminophosphorane which is an important reagent in synthetic organic chemistry and a ligand in metallic complexes. The quantum theoretical calculations were performed for Ph3PNNC by density functional theory (DFT/B3LYP/6-311+G*). Frontier molecular orbitals (FMOs), total density of states (DOS), molecular electrostatic potential (MEP), molecular properties, natural charges, NMR parameters and NBO analysis for N-isocyaniminotriphenylphosphorane (Ph3PNNC) are investigated by theoretical calculations.

Keywords

N-isocyaniminotriphenylphosphorane (Ph3PNNC) theoretical calculations DFT FMO NBO analysis 

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Copyright information

© Pleiades Publishing, Ltd. 2018

Authors and Affiliations

  • A. Ramazani
    • 1
  • M. Sheikhi
    • 2
  • Y. Hanifehpour
    • 3
  • P. A. Asiabi
    • 1
  • S. W. Joo
    • 3
  1. 1.Department of ChemistryUniversity of ZanjanZanjanIran
  2. 2.Department of Chemistry, Gorgan BranchIslamic Azad UniversityGorganIran
  3. 3.School of Mechanical EngineeringYeungnam UniversityGyeongsanRepublic of Korea

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