ArticleJournal of computational chemistry2025
Accurate Prediction of HOMO-LUMO Gap Using DFT Functional and Application to Next-Generation Organic Telluro[n]Helicenes Materials.
Article in Journal of computational chemistry, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 7 papers.
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7 citing papers in PubMed.
- Extraction, Phytochemical Profiling, and Computational Evaluation ofPharmaceuticals (Basel, Switzerland) · 2026Article
- Multifunctional Fluorescent Schiff Base Probe Derived From Chlorosalicylaldehyde for Selective Detection of Proteins, Nitroexplosives, Metal Ions and Antibiotics.Chemistry, an Asian journal · 2026Article
- Directing structural transformation in gold(i)-carborane nanoclusters to unlock ultrafast hypergolic ignition.Chemical science · 2026Article
- Identification of potential MenT3 inhibitors for Mycobacterium tuberculosis using the generative artificial intelligence and SilicoXplore platform.Scientific reports · 2026Article
- Determination of HOMO-LUMO Energy Levels of Carbon Dots via Electron Transfer Kinetics and Marcus Theory.Molecules (Basel, Switzerland) · 2026Article
- Accurate Prediction of HOMO-LUMO Gap Using DFT Functional and Application to Next-Generation Organic Telluro[n]Helicenes Materials.Journal of computational chemistry · 2025Article
- The theoretical investigation of the stability and the racemization of pristine, functionalized, and doped expanded helicenes.Turkish journal of chemistry · 2025Article
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3 authors.
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Abstract
The present work purposes and establishes an accurate prediction of HOMO-LUMO energies of thiophene-, selenophene-, and tellurophene-based helicenes using 15 different DFT methodologies. DFT functionals used in this work are PBE, PBE0, B3LYP, B3LYP-D, B3LYP-D3, M06, MN15, HSE06, LC-BLYP, CAM-B3LYP, LC-ωPBE, ωΒ97XD and B2PLYP. DFT HOMO-LUMO gaps are compared with the fundamental gaps calculated at the CCSD(T) level of theory. The LANL2DZ basis set is used for tellurium atoms, and the 6-311++G(d,p) basis set is used for other elements. Statistical error analysis suggests that the HOMO-LUMO energy gaps can be accurately obtained using ωB97XD functional, with geometry optimization performed at the same theoretical level. However, geometry optimization using the B3LYP functional, followed by single-point energy calculation with the ωB97XD functional, provides a more cost-effective method with similar accuracy for energy gap prediction. HOMO-LUMO gaps of telluro[n]helicenes ([n]TeH) are redshifted compared with their S- and Se-analogs. Tellurophene-based helicenes ([n]TeH) systems are easy to oxidize in contrast to their S- and Se-analogs. Dimerization studies have found that substituted [7]TeH
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