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• W4306993090 startingPage "184305" @default.
• W4306993090 abstract "To assign cis and trans isomers of m-tolyl isocyanate (mTI) and p-phenylene diisocyanate (pPDI) in the electronic excitation transition, we measured the time-of-flight mass-selected resonant ionization spectra of jet-cooled phenyl isocyanate (PI), mTI, and pPDI in the region of the 275 nm first ππ* absorption system. In the excitation spectra of jet-cooled mTI and pPDI, cis- and trans-rotational isomers appeared as doublets. Isomers were assigned by analyzing the methyl-group internal rotation for mTI and by applying low-frequency bending vibrations to the mutual exclusion rule between the one- and two-photon spectra for pPDI. The electronic spectra of the three molecules observed in the jet were assigned to the transition to the first ππ* and third singlet excited states with the aid of time-dependent (TD)-B3LYP/aug-cc-pVDZ and TD-CAM-B3LYP/aug-cc-pVDZ calculations. The 0 − 0 band of PI was observed at 36 354 cm −1 , those of the cis and trans isomers of mTI at 36 018 and 35 853 cm −1 , respectively, and those of the cis and trans isomers of pPDI at 34 437 and 34 383 cm −1 , respectively. All vibronic bands were diffuse, probably because of internal conversion to two singlet nπ* states. For mTI, based on changes in the barrier height of methyl-group internal rotation upon excitation, the Hammett-σ m of PI was determined to be −0.12." @default.
• W4306993090 created "2022-10-22" @default.
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• W4306993090 date "2022-11-14" @default.
• W4306993090 modified "2023-09-27" @default.
• W4306993090 title "Electronic excitation spectra of jet-cooled phenyl isocyanate, <i>m</i>-tolyl isocyanate, and <i>p</i>-phenylene diisocyanate: Assignment of the <i>cis</i> and <i>trans</i> rotational isomers" @default.
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• W4306993090 doi "https://doi.org/10.1063/5.0107088" @default.
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