Title: Molecular structure and HOMO/LUMO analysis of 1,1'‐Spirobi[3H‐2,1‐benzoxaselenolene] by quantum chemical investigation
Abstract:Abstract This work involves the investigation of equilibrium geometry, electronic energy, the HOMO/LUMO band gap, and Mulliken population analysis of 1,1'‐Spirobi[3H‐2,1‐benzoxaselenolene] using densi...Abstract This work involves the investigation of equilibrium geometry, electronic energy, the HOMO/LUMO band gap, and Mulliken population analysis of 1,1'‐Spirobi[3H‐2,1‐benzoxaselenolene] using density functional approach. A total of 10 functionals are tested for better prediction of the molecular structure of the title compound. The functional GGA‐BLYP with the DNP basis set is found to be the best to correctly predict the experimental structure. The HOMO‐LUMO electronic gap is found to be 3.849 eV.Read More
Publication Year: 2021
Publication Date: 2021-06-01
Language: en
Type: article
Indexed In: ['crossref']
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Cited By Count: 2
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