Title : ( A Joint Experimental and Theoretical Study on the Synthesis and Structure of the new Oxidative salt of Triphenyl [2-(triphenylphosphaniumyl) ethyl] phosphanium bis(periodate) )
Authors: Mohammad Izadyar , Mostafa Gholizadeh , mohammad khavani ,
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Abstract
The energy of several highest occupied and the lowest unoccupied molecular orbital’s title salt was obtained that the highest occupied energy’s is -0.28 and the unoccupied energy’s is -0.126(au). Among the highest occupied MOs, the largest numbers constitute σ orbitals of pyridine ring with a contribution from the O and I atoms. The lowest unoccupied MOs can be represented as a combination of σ* ring, σ*C-C, σ*C-P, σ*O-I, with the predominant involvement of the former corporate. Natural population analysis was carried out for the oxidative title salt. Computed values of the NBO charges for P, O and H is reported 1.50, -1.06 and 0.27, respectively. Positive character for H atom induces that to be attracted by O atom. This is due to a nearly large value of negative charges density around the oxygen atom.
Keywords
DFT; Natural Charge; Quantum Chemistry; Synthesis; Molecular orbital
@inproceedings{paperid:1035161,
author = {Izadyar, Mohammad and Gholizadeh, Mostafa and Khavani, Mohammad},
title = {A Joint Experimental and Theoretical Study on the Synthesis and Structure of the new Oxidative salt of Triphenyl [2-(triphenylphosphaniumyl) ethyl] phosphanium bis(periodate)},
booktitle = {20th Seminar of Organic Chemistry},
year = {2013},
location = {Hamedan, IRAN},
keywords = {DFT; Natural Charge; Quantum Chemistry; Synthesis; Molecular orbital},
}
%0 Conference Proceedings
%T A Joint Experimental and Theoretical Study on the Synthesis and Structure of the new Oxidative salt of Triphenyl [2-(triphenylphosphaniumyl) ethyl] phosphanium bis(periodate)
%A Izadyar, Mohammad
%A Gholizadeh, Mostafa
%A Khavani, Mohammad
%J 20th Seminar of Organic Chemistry
%D 2013
