Comparison stability and hardness isomers complex [Cr (NH3) 4Cl Br] + using computational DFT and MP2
Journal Title: Journal of Science and today’s world - Year 2015, Vol 4, Issue 11
Abstract
In this study, the stability of isomers complex [Cr (NH3) 4Cl Br] + was investigated. The stability and stiffness complex isomers were compared individually. Complex [Cr (NH3) 4Cl Br] + isomers of Cis and trans. Computational geometry optimization using DFT-B3LYP and MP2, was evaluated using Gaussian. The stability and the degree of hardness and softness complex isomer help thermochemistry data (E, H and G) thermodynamic data (ΔE, ΔH and ΔG) were compared. To compare stable isomers, the ΔE. They were compared with how much ΔE Each one isomer is less, it is more stable isomer. It is also difficult to compare isomers, the energy gap were compared. The energy gap is a further isomer, the isomer is more difficult. The results showed that the complex [Cr (NH3) 4Cl Br] +, trans isomer is more stable than the Cis isomer and trans isomer of Cis isomer is more difficult.
Authors and Affiliations
Sayed Hadi Rezaei Niko, Asma Kaeidi Shadegan, Mohammad Panahi Mehr
Keywords
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