Title : ( Conformational stabilities, infrared, and vibrationaldichroism spectroscopy studies of tris(ethylenediamine) zinc(II) chloride )
Authors: N. Norani , H. Rahemi , Sayyed Faramarz Tayyari , M. J. Riley ,
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Abstract
The conformational stabilities of the transition metal complex of Zn (en)3 Cl2 were studied using density functional theory (DFT). Deformational potential energy profiles (PEPs), and pathways between the different isomeric conformational energies were calculated using DFT/B3LYP/6–31G. The relative conformational energies of Δ(λλλ), Δ(λλδ), Δ(λδδ) and Δ(δδδ) are 10.48, 7.08, 3.56, and 0.0 kcal/mol, respectively, which are small compared to the barrier heights for reversible phase transitions (49.56, 49.55, 49.52 kcal/mol, respectively). Frequency assignment was carried out by decomposing Fourier transform infrared (FTIR) spectra using Gaussian and Gaussview. The theoretical IR and vibrational dichroism spectroscopy (VCD) absorption spectra are presented for all conformations within the range of 400–3,500 cm-1.
Keywords
, Conformational stability . Fourier transform, infrared spectra . Reaction pathway . Tris(ethylenediamine) zinc(II) chloride . Vibrational dichroism spectroscopy.
@article{paperid:1007968,
author = {N. Norani and H. Rahemi and Tayyari, Sayyed Faramarz and M. J. Riley},
title = {Conformational stabilities, infrared, and vibrationaldichroism spectroscopy studies of tris(ethylenediamine) zinc(II) chloride},
journal = {Journal of Molecular Modeling},
year = {2009},
number = {15},
month = {March},
issn = {1610-2940},
pages = {25--34},
numpages = {9},
keywords = {Conformational stability . Fourier transform; infrared spectra . Reaction pathway . Tris(ethylenediamine)
zinc(II) chloride . Vibrational dichroism spectroscopy.},
}
%0 Journal Article
%T Conformational stabilities, infrared, and vibrationaldichroism spectroscopy studies of tris(ethylenediamine) zinc(II) chloride
%A N. Norani
%A H. Rahemi
%A Tayyari, Sayyed Faramarz
%A M. J. Riley
%J Journal of Molecular Modeling
%@ 1610-2940
%D 2009
