Accurate Prediction of HOMO-LUMO Gap Using DFT Functional and Application to Next-Generation Organic Telluro[n]Helicenes Materials.

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 si

SUBMITTER: Kumar R 

PROVIDER: S-EPMC12223471 | biostudies-literature | 2025 Jul

REPOSITORIES: biostudies-literature