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- W2166804964 abstract "The electronic transitions of 1,6,6a lambda4-trithiapentalene (TTP) and its 2,5-dimethyl and 2,5-diphenyl derivatives (DMTTP and DPTTP) are investigated by ultraviolet-visible linear dichroism spectroscopy on molecular samples partially aligned in stretched polyethylene, and by time-dependent density functional theory calculations (TD-B3LYP/6-31G*). The theoretical predictions are in good agreement with the observed polarization spectra, allowing a detailed assignment of observed transitions to calculated electronic states. According to the theoretical results, sigma-sigma* excitations involving orbitals associated with the unique S-S-S three-center bonding in the TTP ring system play a fundamental role in the description of low-lying electronic states. The visible absorption band close to 20,000 cm(-1) and the dominant peak in the near-ultraviolet region around 39,000 cm(-1) can thus be assigned to transitions with a high degree of sigma-sigma* character. The situation is slightly more complicated in the case of DPTTP because sterically induced twisting of the phenyl groups leads to mixing of pi and sigma orbitals." @default.
- W2166804964 created "2016-06-24" @default.
- W2166804964 creator A5030336016 @default.
- W2166804964 date "2002-08-01" @default.
- W2166804964 modified "2023-10-17" @default.
- W2166804964 title "Electronic states of 1,6,6aλ4-trithiapentalene and its 2,5-dimethyl and 2,5-diphenyl derivatives. Ultraviolet-visible linear dichroism spectroscopy and time-dependent density functional theory calculations" @default.
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- W2166804964 doi "https://doi.org/10.1016/s1386-1425(01)00726-0" @default.
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