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- Title
A DFT and TD-DFT study of charge transport and non-linear optical properties of N-(4- methoxybenzylidene)isonicotinohydrazone, 2,2'-bipyridine and their Fe<sup>2+</sup>, Ni<sup>2+</sup>, Cu<sup>2+</sup>, Pd<sup>2+</sup> and Pt<sup>2+</sup> complexes.
- Authors
Tedjeuguim, Charly Tsapi; Tasheh, Stanley Numbonui; Alongamo, Caryne Isabelle Lekeufack; Ghogomu, Julius Numbonui
- Abstract
Herein is presented a theoretical study of the non-linear optical and charge transport properties of N-(4-methoxybenzylidene)isonicotinohydrazone (L1), 2,2'-bipyridine (L2) and their Fe2+, Ni2+, Cu2+, Pd2+ and Pt2+ complexes. All computations were carried out using the density functional theory (DFT) method at the M06/6-31+G(d,p) level of theory for the ligands and M06/SDD level for the central metal ions. Excited-state calculations were performed using the time-dependent density functional theory (TD-DFT) method at the CAM-B3LYP/6-31+G(d,p) level of theory for the ligands and CAM-B3LYP/SDD level for the central metal ions. The results reveal that, the Fe2+ and Pt2+ complexes have low electron reorganization energies (0.15 and 0.21 eV, respectively) while Ni2+ and Pt2+ complexes have low hole reorganization energies (0.28 and 0.25 eV, respectively). Furthermore, the Pt2+ complex has both electron and hole transport properties and can be used as an ambipolar molecule for the fabrication of organic light-emitting diodes. The results also indicate that L1 and complexes have significant first hyperpolarizabilities and are approximately 38 to 413 times higher than urea in the gas phase and 121 to 456 times in DMSO. The high first hyperpolarizability values reveal that these molecules possess very good non-linear optical properties and can be used as novel materials in the development of optoelectronic devices. By employing the DFT/TD-DFT methods, the non-linear optical and charge transport properties of N-(4-methoxybenzylidene)isonicotinohydrazone (L1), 2,2'-bipyridine (L2) and their Fe2+, Ni2+, Cu2+, Pd2+ and Pt2+ complexes were evaluated. The results reveal that the Pt2+ complex can be used as an ambipolar material in the advancement of optoelectronic engineering.
- Subjects
TIME-dependent density functional theory; OPTICAL properties; DENSITY functional theory; ORGANIC light emitting diodes; REORGANIZATION energy; DIMETHYL sulfoxide; NONLINEAR optical spectroscopy
- Publication
Journal of Chemical Sciences, 2022, Vol 134, Issue 3, p1
- ISSN
0974-3626
- Publication type
Article
- DOI
10.1007/s12039-022-02060-2