Conformational stabilities, infrared, and vibrational dichroism spectroscopy studies of tris(ethylenediamine) zinc(II) chloride |
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| Authors: | N Norani H Rahemi S F Tayyari M J Riley |
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| Institution: | (1) Payam-Noor University, Urmia, Iran;(2) Chemistry Department, Urmia University, 57159–165 Urmia, Iran;(3) Chemistry Department, Ferdowsi University, Mashhad, 91775–1435, Iran;(4) Chemistry Department, University of Queensland, Brisbane, Queensland, 4072, Australia |
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| Abstract: | The conformational stabilities of the transition metal complex of Zn (en)3Cl2 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. |
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| Keywords: | Conformational stability Fourier transform infrared spectra Reaction pathway Tris(ethylenediamine) zinc(II) chloride Vibrational dichroism spectroscopy |
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