Molecular modeling and density functional theory calculation of the coordination behavior of 4,5-Dichloroimidazole with Cu(II) ion

Scientific African

Ijeoma Akunna Duru¹  Chidi Edbert Duru² 

[1] Federal University of Technology Owerri, Department of Chemistry, PMB 1526, Imo State Nigeria;Surface Chemistry and Environmental Technology (SCENT) Research Unit, Department of Chemistry, Imo State University, Owerri PMB 2000, Imo State, Nigeria;

关键词: 4,5-dichloroimidazole;    DFT/B3LYP;    Acetone;    Energy gap;    Electron density;    Azomethine nitrogen;   

DOI  :  

来源: DOAJ

【 摘 要 】

Imidazole derivatives and compounds containing this moiety have been widely studied and shown to be efficient biologically active compounds. Computational investigation of the effect of solvent type on the distribution of electron density in 4,5-dichloroimidazole and its coordination with Cu(II) ion was performed using density functional theory (DFT) based on the hybrid functional of three parameters Becke-3-Lee-Yang-Parr (B3LYP) with 6–31G(d,p) basis set. All the calculations were done using Gaussian 09 program package. The energy of optimization, total electronic energy, frontier orbital energies (ELUMO and EHOMO), energy gap, dipole moment, and charge distributions on the atoms of DCI were computed in vacuum, water, DMSO, methanol, ethanol, and acetone. The total electronic energy of this molecule was highest in acetone and indicated that DCI would be most reactive in this solvent. The dipole moment of DCI in the different solvents increased with increase in the dielectric constant of the solvents. The electron density of this molecule was highest at the 7 N (azomethine nitrogen) and 9Cl atoms. Proposition and modeling of DCI – Cu(II) complex with bonds from 7 N and 9Cl atoms gave the most stable complex as having a coordination number of two, with coordinate bonds from the azomethine nitrogen of two DCI molecules to a central copper atom.

【 授权许可】

Unknown