Combined Experimental and DFT Investigations of a Copper(II) Schiff Base Complex: Electrocatalytic Activity and Optical Properties
Journal of Molecular Structure, cilt.1363, 2026 (SCI-Expanded, Scopus)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 1363
- Basım Tarihi: 2026
- Doi Numarası: 10.1016/j.molstruc.2026.145601
- Dergi Adı: Journal of Molecular Structure
- Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Chemical Abstracts Core, Chimica, Compendex, INSPEC, Academic Search Ultimate (EBSCO), Engineering Source (EBSCO)
- Anahtar Kelimeler: Copper(II) complex, Crystal structure, NLO, DFT, TD-DFT, Homogeneous electrocatalysis
- Sağlık Bilimleri Üniversitesi Adresli: Evet
Özet
A mononuclear copper (II) complex, LCuII, was prepared in high yield using the nonsymmetrical ligand H2L, which was synthesized via condensation of 5-bromosalicylaldehyde and 3,4-diaminotoluene in methanolic medium. The complex was characterized by elemental analysis, FTIR spectroscopy and UV–Vis absorption spectroscopy. Single-crystal X-ray diffraction analysis revealed that the LCuIIcomplex crystallizes in the triclinic system with space group P-1. DFT and TD-DFT calculations were performed at the CAM-B3LYP/6–31+G(d)/SDD level of theory for a series of related complexes bearing various methyl substituents. The computational results showed excellent agreement between optimized geometries and experimental crystallographic data, indicating negligible effects of methyl substitution on the electronic stability of the complexes. Additionally, simulated UV–vis spectra confirmed intra-ligand charge transfer (ILCT) transitions. Nonlinear optical (NLO) studies revealed that the non-substituted complex exhibited the highest β value, correlated with substantial dipole moment variation. Cyclic voltammetry showed a quasi-reversible CuII/CuIredox couple, indicative of the complex's homogeneous electrocatalytic activity toward electroreduction of 3‑chloro-1-butene and 1,3-dibromopropane.