2023
DOI: 10.1016/j.molstruc.2023.135151
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Influence of a bithiophene substituent on the properties of a new fluorescent probe – Theoretical and experimental study

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Cited by 2 publications
(2 citation statements)
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“…Table S9 (Supporting Information) shows the theoretical values of the excitation energy (λ Ab ). In accordance with previous experience in the selection of the DFT functional, [ 67–74 ] calculations of linear optical properties were performed using only PBE0. Comparing the vertical values (λ vert ) with those obtained within the cLR approximation (λ cLR ) (Table S10, Supporting Information), the former are closer to the experimental data.…”
Section: Resultsmentioning
confidence: 99%
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“…Table S9 (Supporting Information) shows the theoretical values of the excitation energy (λ Ab ). In accordance with previous experience in the selection of the DFT functional, [ 67–74 ] calculations of linear optical properties were performed using only PBE0. Comparing the vertical values (λ vert ) with those obtained within the cLR approximation (λ cLR ) (Table S10, Supporting Information), the former are closer to the experimental data.…”
Section: Resultsmentioning
confidence: 99%
“…Table S9 (Supporting Information) shows the theoretical values of the excitation energy (𝜆 Ab ). In accordance with previous experience in the selection of the DFT functional, [67][68][69][70][71][72][73][74] calculations of linear optical properties were performed using only PBE0.…”
Section: Linear Optical Propertiesmentioning
confidence: 99%