Journal of computational chemistry
Unraveling the Novel Furan-Based π-Conjugated Systems: Insights From Optimally Tuned Long-Range Corrected DFT Functionals, PBC-DFT Methods, and Excited States Studies for Oxa[n]Helicenes.
Rahul Kumar, Shreyansh Singh, Jayati Sarkar
Published: 202610.1002/jcc.70303
Abstract
This paper offers a reliable methodology to calculate HOMO-LUMO energy gaps in furan-fused helicenes ([n]FH) by employing 16 DFT functionals (B3LYP, B3LYP-D, B3LYP-D3, B3LYP-D3BJ, CAM-B3LYP, LC-BLYP, HSE06, LC-ωPBE, M06, MN15, PBE0, PBe0DH, ωB97XD, B…
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