ArticleJournal of molecular modeling2025
DFT and TDDFT studies on π-conjugated ligands for copper sensing: analyzing electronic structures and optical performance.
Article in Journal of molecular modeling, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.
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Who cites it
2 citing papers in PubMed.
- Development of semicarbazide-based fluorene as an AIE-active fluorescent sensor for CuRSC advances · 2026Article
- Computational evaluation of aluminum and zinc doped CScientific reports · 2026Article
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Authors and funding
7 authors.
Funding
Abstract
contextStructural, bonding aspects and optical characteristics of a set of π-conjugated quinoline-based ligands (L1-L4) and coordinated copper (Cu
methodsGeometry optimization and frequency analyses were performed using DFT at the B3LYP/6-311G(d,p) level for non-metal atoms and LANL2DZ basis set for copper. The polarized continuum model was used for the solvation as implemented in Gaussian 16. The NBO6.0 program was utilized to investigate the bonding nature and stabilization energies of the complexes. The ORCA4.2 program was used to simulate the absorption spectrum. The Multiwfn and VMD programs were used for the topological analysis.
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