Theoretical Study of Zinc(II) Complexes Derived from 2,2-Bis(2-oxidobenzylideneamino)-4,4-dimethyl-1,1-biphenyl
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Keywords

Tetradentate Schiff base, Symmetrical zinc metal complexes, DFT calculation

How to Cite

Al-Shboul, T. (2020). Theoretical Study of Zinc(II) Complexes Derived from 2,2-Bis(2-oxidobenzylideneamino)-4,4-dimethyl-1,1-biphenyl. Jordan Journal of Chemistry (JJC), 14(3), 97-104. https://doi.org/10.47014/14.3.81

Abstract

Three symmetrical azomethine zinc complexes derived from 2,2-bis(2-oxidobenzylideneamino)-4,4-dimethyl-1,1-biphenyl (2a, 2b and 2c) and their methanol adducts were thoroughly investigated utilizing density functional theory calculations (DFT) at the B3LYP/6-31G(d) and M06 levels of theory. Geometry was fully optimized in the gas phase to minimal energies; structural parameters, binding energies, vibrational frequencies and thermodynamic data of the interaction between the complexes and methanol were reported. The results showed good agreement with the experimental XRD and spectroscopic data. The methanol-bound complexes have thereby longer zinc-oxygen bonds compared to the methanol-free complexes. Binding energies of the methanol adducts were computed and the results showed that the interaction energy ∆E between the complexes and methanol is in the order 2a-MeOH > 2b-MeOH > 2c-MeOH 

https://doi.org/10.47014/14.3.81
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