ArticleJournal of molecular modeling2025
Theoretical study of complexes based on lithium tetraamine and its fluorinated derivatives in interaction with Li
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.
- DFT and TD-DFT study of push-pull molecules with extended conjugated bridges: theoretical insight into organometallic rings for the enhanced Nonlinear Optical (NLO) properties.Journal of molecular modeling · 2025Article
- Theoretical study of the reactivity of oligo-pyrrole derivatives linked at their ends to the Magnesol, Ferrol, and Zinkol fragments: NBO, DFT, and TD-DFT calculations.Journal of molecular modeling · 2025Article
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Authors and funding
4 authors.
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Abstract
contextThis study explores the impact of fluorine substitution on the structural, electronic, and nonlinear optical (NLO) properties of metallic complexes featuring the tetraamine lithium (TALi⁺) motif. Twelve complexes were designed by combining TALi⁺ with anions (Li⁻, Na⁻, K⁻), forming three categories (TALi-Li, TALi-Na, TALi-K), and analyzed using quantum chemical calculations. The results reveal exceptionally high static and dynamic first hyperpolarizabilities (∆β
methodAll calculations were performed using Gaussian 16 software. Molecular geometries were optimized at the B3LYP-D3/6-31 + + G(d,p) level in the gas phase without symmetry constraints for a series of tetraamine lithium complexes with various alkali metals (TAL-M). Nonlinear optical properties were extensively characterized through first hyperpolarizability (β
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