DFT Study of Conformational stabilities, IR, VCD and Raman analysis of the Zn (en)3 Cl2

Norani, M. and Rahemi, H. and Sorraya Keshtiban, A. (2008) DFT Study of Conformational stabilities, IR, VCD and Raman analysis of the Zn (en)3 Cl2. In: 11th Iranian Physical Chemistry Seminar-July 2008, July 2008, Ardabil, Iran.

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Abstract

A chiral ethylenediamine ligand of the complexes can take two enantiomeric conformations and can exist in four conformational isomers, with the C–C bond nearly parallel (6–form) or oblique (Z–form) to the C3 symmetry axis in the K–conformation and denoted by K(666), K(66Z), K(6ZZ) and K(ZZZ)[1,2]. Conformational stabilities of the transition metal complexes of the Zn(en)3Cl2 are studied using Density Functional Theory (DFT/B3LYP/6-31**). Which are degenerate with other enantiomers O(ZZZ), O(ZZ6), O(Z66) and O(666) respectively, optimized structures of the Zn complexes are presented in Fig.1. The deformational potential energy profiles(PEPS), pathways, between different isomeric conformations were determined using the computer program Gaussian 03 and Comparison between Zn(en)2+ and [Zn(en)3 ]Cl2 show that including the chlorine atoms lowers the barrier height about 4kcal/mole.transitions were explained due to the conformational change of the complex site from D3 to C2 symmetry and their VCD and IR absorption spectra are reported for closed shell Zn(en)3Cl2, d10.

Item Type: Conference or Workshop Item (Paper)
Persian Title: DFT Study of Conformational stabilities, IR, VCD and Raman analysis of the Zn (en)3 Cl2
Persian Abstract: -
Subjects: Divisions > Conferences > 11th Iranian Physical Chemistry Seminar- July 2008
Conferences > 11th Iranian Physical Chemistry Seminar- July 2008
Divisions: Conferences > 11th Iranian Physical Chemistry Seminar- July 2008
Subjects > Conferences > 11th Iranian Physical Chemistry Seminar- July 2008
Date Deposited: 17 Jun 2019 05:37
Last Modified: 17 Jun 2019 05:37
URI: http://repository.uma.ac.ir/id/eprint/6826

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