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Paper Information

Journal:   JOURNAL OF THE IRANIAN CHEMICAL SOCIETY(JICS)   DECEMBER 2010 , Volume 7 , Number 4; Page(s) 934 To 945.
 
Paper: 

CONFORMATIONAL STABILITIES, EPR, IR AND VCD STUDIES OF TRIS (ETHYLENEDIAMINE) NICKEL (II) CHLORIDE

 
 
Author(s):  NOURANI N., RAHEMI H.*, TAYARI S.F.
 
* CHEMISTRY DEPARTMENT, URMIA UNIVERSITY, 57159-165, IRAN
 
Abstract: 

Conformational stabilities of the transition metal complex of the [Ni (en) 3] Cl2 was studied using Density Functional Theory (DFT). The deformational potential energy profiles (PEPS), pathways between the different isomeric conformational energies were calculated using B3LYP/6-31G. Relative conformational energies of the D(lll), D(lld), D(ldd) and D(ddd) were 0.04, 0.36, 0.17, 0.0 kcal mol-1, respectively, which were small compared to the barrier heights for the reversible phase transitions 51.12, 50.48, 49.64 kcal mol-1, respectively. The frequency assignment was carried out by fitting Fourier transform infrared (FTIR) spectra and using Gaussian and GaussView computer programs. The theoretical vibrational circular dichroism (VCD) absorption spectra are presented for all conformations in the range of 400-3500 cm-1. Calculated electron paramagnetic resonance (EPR) gtensor parameters of the [Ni (en) 3] Cl2, gx=2.69, gy=gz=2.71, are well compared to the corresponding experimental values and indicate a spherical electronic structure for the Ni atom in this compound.

 
Keyword(s): TRIS(ETHYLENEDIAMINE)NICKEL(II) CHLORIDE, CONFORMATIONAL STABILITIES, FOURIER TRANSFORM INFRARED SPECTRA, VIBRATIONAL CIRCULAR DICHROISM, ELECTRON PARAMAGNETIC RESONANCE
 
 
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Click to Cite.
APA: Copy

NOURANI, N., & RAHEMI, H., & TAYARI, S. (2010). CONFORMATIONAL STABILITIES, EPR, IR AND VCD STUDIES OF TRIS (ETHYLENEDIAMINE) NICKEL (II) CHLORIDE. JOURNAL OF THE IRANIAN CHEMICAL SOCIETY(JICS), 7(4), 934-945. https://www.sid.ir/en/journal/ViewPaper.aspx?id=189399



Vancouver: Copy

NOURANI N., RAHEMI H., TAYARI S.F.. CONFORMATIONAL STABILITIES, EPR, IR AND VCD STUDIES OF TRIS (ETHYLENEDIAMINE) NICKEL (II) CHLORIDE. JOURNAL OF THE IRANIAN CHEMICAL SOCIETY(JICS). 2010 [cited 2021May11];7(4):934-945. Available from: https://www.sid.ir/en/journal/ViewPaper.aspx?id=189399



IEEE: Copy

NOURANI, N., RAHEMI, H., TAYARI, S., 2010. CONFORMATIONAL STABILITIES, EPR, IR AND VCD STUDIES OF TRIS (ETHYLENEDIAMINE) NICKEL (II) CHLORIDE. JOURNAL OF THE IRANIAN CHEMICAL SOCIETY(JICS), [online] 7(4), pp.934-945. Available: https://www.sid.ir/en/journal/ViewPaper.aspx?id=189399.



 
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