인문학
사회과학
자연과학
공학
의약학
농수해양학
예술체육학
복합학
DBpia AI
AI 에이전트
AI 아이디어
AI 리더
AI 뷰어
Citeasy
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지원사업
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커뮤니티
연구자들이 자신의 연구와 전문성을 널리 알리고, 새로운 협력의 기회를 만들 수 있는 네트워킹 공간이에요.
초록·키워드
A novel Cu(II) complex was synthesized from a reaction of 2-[(6-ethyl-4-hydroxy-2,5-dioxo-5,6-dihydro-2H-pyrano[3,2-c]quinolin-3-yl)methylidene]hydrazinecarboxamide (PQMHC) ligand with copper sulfate in a molar ratio 1:1 (L:M). Cu(II)-PQMHC complex was characterized by elemental analysis, mass spectra, infrared spectra, molar conductance, electron spin resonance spectra, electronic spectra, and thermal analysis. Kinetic parameters for the thermal decomposition steps were evaluated using the Coats-Redfern equations. The results of spectral data revealed that the ligand behaves as an O<sub>2</sub>N tridentate donor, coordinating through the hydroxyl group, azomethine nitrogen, and keto oxygen, forming a square planar geometry. Based on DFT, the molecular structure was optimized at B3LYP/6-311G(d, P) for the PQMHC ligand and at B3LYP/GENECP for the Cu(II)-PQMHC complex and interrelated with the experimental results. The optimized geometry of the Cu(II)-PQMHC complex is nonplanner as indicated by the dihedral angles. The HOMO-LUMO energy levels, total dipole moment, molecular electrostatic potential (MEP), thermodynamic properties, natural population analysis (NPA), natural bond orbital (NBO) analysis, non-linear optical (NLO) behavior, along with both global and local chemical reactivity descriptors were investigated. The electronic absorption spectra of the PQMHC ligand and its copper complex were investigated through the time-dependent density functional theory (TD-DFT) method at the CAM-B3LYP.
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