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

Conformational stabilities of the transition metal complex of the Ni(en)3Cl2 is studied using Density Functional Theory (DFT). The deformational potential energy profiles (PEPS), pathways between the different isomeric conformational energies were calculated using DFT/B3LYP/6-31G. Relative conformational energies of the Δ(λλλ), Δ(λλδ), Δ(λδδ) and Δ(δδδ) are 0.0 ,3.36 ,6.74 ,10.04 kcal/mol respectively. Which are small compared to the barrier heights for reversible phase transitions 51.12, 46.86, 39.64kcal/mol respectively. The frequency assignment is carried out by decomposing FTIR spectra and using Gaussian and Gaussview. The theoretical IR, Raman and VCD absorption spectra are presented for all conformations in the range of 400 – 3500 cm-1. EPR g-tensor of the Ni(en)3Cl2 with two unpaired electron is calculated for electronic structure determination of Ni