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• W4385979277 abstract "Density functional theory calculations at PBE38/6-311+G** level by involving the polarizable continuum model in solvent dichloromethane were employed to explore the geometries, electronic excitations and associated properties of the donor–acceptor-donor (D–A–D) di-triphenylaniline-modified thiophenes of 4,4′-(thiophene-2,5-diyl)bis(N,N-diphenylaniline) (TPA–Th–TPA), 4,4′-([2,2′-bithiophene]-5,5′-diyl)bis(N,N-diphenylaniline) (TPA–ThTh–TPA) and 4,4′-(thieno[3,2-b]thiophene-2,5-diyl)bis(N,N-diphenylaniline) (TPA–TT–TPA). The spectral properties were investigated with the time-dependent density functional theory at the same theoretical level, involving 37.5% of the Hartree–Fock exchange energies and 50% of the local and non-local contributions, respectively, for the rest of the energies. It was found that the most stable TPA–Th–TPA has no symmetry (C1 point group) in the 1A electronic state, while the most stable structures for both TPA–ThTh–TPA and TPA–TT–TPA have C2 symmetry in the 1A state. Their vertical absorption spectra were examined with the twenty lowest excitations, while the emission spectra were equivalently simulated by the vertical transition (from S1 to S0) of the structure of the S1 state. Both the theoretical absorption and emission spectra agree very well with the experiments in terms of absolute wavelengths and their sequence for different compounds. For the absorption with the maximum wavelength and strength, the theoretical wavelengths reproduced the experiments with deviations of only 4.4, 0.6 and 7.3 nm for TPA–Th–TPA, TPA–ThTh–TPA and TPA–TT–TPA, respectively. While the emission peaks have slightly larger deviations by 44.5, 90.5 and 53.3 nm. Detailed features for the next intense peak, as well as their peak shoulders, were explored. For the electronic properties associated with the S0 → S1 transition, the hole-electron, frontier orbital and natural transition orbital analyses supported charge transfer characteristics. The inter-segment charge transfer analyses provided the magnitude of inter-segment charge transfer of TPA–Th–TPA, TPA–ThTh–TPA and TPA–TT–TPA by 67.1, 60.6 and 66.4%, respectively, within which the transfer from donors to acceptor(s) is dominant. In addition to the largest π conjugation of the ThTh group that leads to the largest redshift of the spectra and charge redistribution, TPA–ThTh–TPA has the largest vertical electron affinity energy, electronegativity and global electrophilicity with 2.01, 3.68 and 4.05 eV, respectively. All the molecules have electrostatic potentials in their S0 and S1 states by approximately 54% in the negative potential region, supplied mainly by the lone pair electrons of the S and N atoms as well as the π electrons of the C atoms. This leads to the compounds being more susceptible to electrophilic reactions. Similar atomic natural charge distributions for the different compounds in their S0 and S1 states were found, with the S atom(s) having the most positive charge (~ 0.42 e) and the N atoms having the most negative charge (~ − 0.51 e). Small changes in the atomic charge were found in the excitations, indicating that the charge transfer does not significantly change the atomic charge distributions." @default.
• W4385979277 created "2023-08-19" @default.
• W4385979277 creator A5029846640 @default.
• W4385979277 creator A5041746867 @default.
• W4385979277 creator A5045132351 @default.
• W4385979277 creator A5090674409 @default.
• W4385979277 date "2023-08-18" @default.
• W4385979277 modified "2023-10-06" @default.
• W4385979277 title "Insights into the spectral property and electronic structure of di-triphenylaniline-modified monothiophene, dithiophene and thienothiophene" @default.
• W4385979277 cites W1092772022 @default.
• W4385979277 cites W1503967099 @default.
• W4385979277 cites W1964297120 @default.
• W4385979277 cites W1964647374 @default.
• W4385979277 cites W1964690419 @default.
• W4385979277 cites W1978890358 @default.
• W4385979277 cites W1981368803 @default.
• W4385979277 cites W1989021984 @default.
• W4385979277 cites W1989539259 @default.
• W4385979277 cites W1990437495 @default.
• W4385979277 cites W1993392258 @default.
• W4385979277 cites W2003269597 @default.
• W4385979277 cites W2004488362 @default.
• W4385979277 cites W2007596998 @default.
• W4385979277 cites W2011100983 @default.
• W4385979277 cites W2012140341 @default.
• W4385979277 cites W2017987607 @default.
• W4385979277 cites W2020452539 @default.
• W4385979277 cites W2020649873 @default.
• W4385979277 cites W2023271753 @default.
• W4385979277 cites W2024644209 @default.
• W4385979277 cites W2029667189 @default.
• W4385979277 cites W2030082437 @default.
• W4385979277 cites W2034329083 @default.
• W4385979277 cites W2035397888 @default.
• W4385979277 cites W2038533471 @default.
• W4385979277 cites W2046015732 @default.
• W4385979277 cites W2049976904 @default.
• W4385979277 cites W2053248916 @default.
• W4385979277 cites W2054494321 @default.
• W4385979277 cites W2061427161 @default.
• W4385979277 cites W2062852634 @default.
• W4385979277 cites W2063663126 @default.
• W4385979277 cites W2066053481 @default.
• W4385979277 cites W2066918403 @default.
• W4385979277 cites W2067705255 @default.
• W4385979277 cites W2068228867 @default.
• W4385979277 cites W2069197437 @default.
• W4385979277 cites W2069570234 @default.
• W4385979277 cites W2069661654 @default.
• W4385979277 cites W2070005238 @default.
• W4385979277 cites W2071803377 @default.
• W4385979277 cites W2075559657 @default.
• W4385979277 cites W2076787458 @default.
• W4385979277 cites W2077853962 @default.
• W4385979277 cites W2083796476 @default.
• W4385979277 cites W2086957099 @default.
• W4385979277 cites W2088569639 @default.
• W4385979277 cites W2091439890 @default.
• W4385979277 cites W2092157292 @default.
• W4385979277 cites W2094662481 @default.
• W4385979277 cites W2098775887 @default.
• W4385979277 cites W2101958915 @default.
• W4385979277 cites W2102877683 @default.
• W4385979277 cites W2107757819 @default.
• W4385979277 cites W2121304740 @default.
• W4385979277 cites W2123509982 @default.
• W4385979277 cites W2132525235 @default.
• W4385979277 cites W2138177542 @default.
• W4385979277 cites W2148284063 @default.
• W4385979277 cites W2159233655 @default.
• W4385979277 cites W2160697401 @default.
• W4385979277 cites W2171558637 @default.
• W4385979277 cites W2181232623 @default.
• W4385979277 cites W2190246507 @default.
• W4385979277 cites W2226214704 @default.
• W4385979277 cites W2236196986 @default.
• W4385979277 cites W2258140643 @default.
• W4385979277 cites W2276478831 @default.
• W4385979277 cites W2281385118 @default.
• W4385979277 cites W2294547620 @default.
• W4385979277 cites W2304354556 @default.
• W4385979277 cites W2319146207 @default.
• W4385979277 cites W2332448962 @default.
• W4385979277 cites W2333191013 @default.
• W4385979277 cites W2343490134 @default.
• W4385979277 cites W2480207932 @default.
• W4385979277 cites W2484823334 @default.
• W4385979277 cites W2513571253 @default.
• W4385979277 cites W2530689821 @default.
• W4385979277 cites W2552718351 @default.
• W4385979277 cites W2554634382 @default.
• W4385979277 cites W2563285451 @default.
• W4385979277 cites W2580964290 @default.
• W4385979277 cites W2594619853 @default.
• W4385979277 cites W2611153472 @default.
• W4385979277 cites W2739303631 @default.
• W4385979277 cites W2765791368 @default.
• W4385979277 cites W2769926899 @default.
• W4385979277 cites W2783202095 @default.
• W4385979277 cites W2789312039 @default.

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