European Journal of Chemistry 2017, 8(3), 252-257 | doi: https://doi.org/10.5155/eurjchem.8.3.252-257.1598 | Get rights and content






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Synthesis, spectral characterization, thermal analysis and DFT computational studies of 2-(1H-indole-3-yl)-5-methyl-1H-benzimidazole and their Cu(II), Zn(II) and Cd(II) complexes


Jabbar Saleh Hadi (1,*) , Zuhair Ali Abdulnabi (2) , Adil Muala Dhumad (3)

(1) College of Education for Pure Science, Basrah University, Basrah, 61004, Iraq
(2) Marine Science Center, Basrah University, Basrah, 61004, Iraq
(3) College of Education for Pure Science, Basrah University, Basrah, 61004, Iraq
(*) Corresponding Author

Received: 09 Jun 2017 | Accepted: 23 Jul 2017 | Published: 30 Sep 2017 | Issue Date: September 2017

Abstract


Cu(II), Zn(II) and Cd(II) metal complexes were obtained by using ligand (2-(1H-indol-3-yl)-5-methyl-1H-benzo[d]imidazole) derived from 4-methyl-1,2-phenelyenediamine and indole-3-carboxaldehyde. The ligand and its metal complexes were characterized by elemental analysis, Mass Spectrometry, FT-IR, 1H NMR, 13C NMR, TG and molar conductance measure-ments. The non-electrolytic behaviour of complexes is confirmed by low molar conductance value. The presence of lattice and coordinated water molecules is confirmed by thermal analysis. Thermodynamic parameters (E, ΔH, ΔS and ΔG) were calculated by using Coats-Redfern method. The density function theory (DFT) calculation at the B3LYP/LanL2DZ method with 6-311+G(d,p) basis set are used to investigate the electronic structure of the ligand and their complexes with Cu(II), Zn(II) and Cd(II) metals. HOMO-LUMO energies of the mentioned compounds have been computed by using DFT/B3LYP calculation method with 6-311+G(d,p) basis set and LanL2DZ basis set for Cu(II), Zn(II) and Cd(II) metal complexes. Mulliken charge distributions of the investigated compounds were also computed with same level of method.


Keywords


Metal complex; Benzamidazole; Indol carboxaldehyde; HOMO-LUMO energies; Coats-Redfern method; Density function theory

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DOI: 10.5155/eurjchem.8.3.252-257.1598

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Funding information


Basrah University, Basrah, 61004, Iraq

Citations

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How to cite


Hadi, J.; Abdulnabi, Z.; Dhumad, A. Eur. J. Chem. 2017, 8(3), 252-257. doi:10.5155/eurjchem.8.3.252-257.1598
Hadi, J.; Abdulnabi, Z.; Dhumad, A. Synthesis, spectral characterization, thermal analysis and DFT computational studies of 2-(1H-indole-3-yl)-5-methyl-1H-benzimidazole and their Cu(II), Zn(II) and Cd(II) complexes. Eur. J. Chem. 2017, 8(3), 252-257. doi:10.5155/eurjchem.8.3.252-257.1598
Hadi, J., Abdulnabi, Z., & Dhumad, A. (2017). Synthesis, spectral characterization, thermal analysis and DFT computational studies of 2-(1H-indole-3-yl)-5-methyl-1H-benzimidazole and their Cu(II), Zn(II) and Cd(II) complexes. European Journal of Chemistry, 8(3), 252-257. doi:10.5155/eurjchem.8.3.252-257.1598
Hadi, Jabbar, Zuhair Ali Abdulnabi, & Adil Muala Dhumad. "Synthesis, spectral characterization, thermal analysis and DFT computational studies of 2-(1H-indole-3-yl)-5-methyl-1H-benzimidazole and their Cu(II), Zn(II) and Cd(II) complexes." European Journal of Chemistry [Online], 8.3 (2017): 252-257. Web. 21 Oct. 2020
Hadi, Jabbar, Abdulnabi, Zuhair, AND Dhumad, Adil. "Synthesis, spectral characterization, thermal analysis and DFT computational studies of 2-(1H-indole-3-yl)-5-methyl-1H-benzimidazole and their Cu(II), Zn(II) and Cd(II) complexes" European Journal of Chemistry [Online], Volume 8 Number 3 (30 September 2017)

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DOI Link: https://doi.org/10.5155/eurjchem.8.3.252-257.1598

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