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• W2334084711 abstract "The ultraviolet spectroscopy of isoelectronic pair para-diisocyanobenzene (pDIB) and para-isocyanobenzonitrile (pIBN) has been studied under gas-phase, jet-cooled conditions. These molecules complete a sequence of mono and disubstituted nitrile/isonitrile benzene derivatives, enabling a comparison of the electronic effects of such substitution. Utilizing laser-induced fluorescence (LIF) and resonant two-photon ionization (R2PI) spectroscopy, the S0–S1 electronic origins of pDIB and pIBN have been identified at 35 566 and 35 443 cm–1, respectively. In pDIB, the S0–S1 origin is very weak, with b3g fundamentals induced by vibronic coupling to the S2 state dominating the spectrum at 501 cm–1 (ν17, isocyano bend) and 650 cm–1 (ν16, ring distortion). The spectrum extends over 5000 cm–1, remaining sharp and relatively uncongested over much of this range. Dispersed fluorescence (DFL) spectra confirm the dominating role played by vibronic coupling and identify Franck–Condon active ring modes built off the vibronically-induced bands. In pDIB, the S2 state has been tentatively observed at about 6100 cm–1 above the S0–S1 origin. In pIBN, the S0–S1 origin is considerably stronger, but vibronic coupling still plays an important role, involving fundamentals of b2 symmetry. The bending mode of the nitrile group dominates the vibronically-induced activity. Calculations carried out at the TD-DFT B3LYP/6-31+G(d) level of theory account for the extremely weak S0–S1 oscillator strength of pDIB and the larger intensity of the S0–S1 origins of pIBN and pDCB (para-dicyanobenzene) as nitrile groups are substituted for isonitrile groups. In pDIB, a nearly perfect cancellation of transition dipoles occurs due to two one-electron transitions that contribute nearly equally to the S0–S1 transition. The spectra of both molecules show no clear evidence of charge-transfer interactions that play such an important role in some cyanobenzene derivatives." @default.
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• W2334084711 date "2015-03-05" @default.
• W2334084711 modified "2023-10-18" @default.
• W2334084711 title "Vibronic Spectroscopy of a Nitrile/Isonitrile Isoelectronic Pair: para-Diisocyanobenzene and para-Isocyanobenzonitrile" @default.
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• W2334084711 doi "https://doi.org/10.1021/acs.jpca.5b00099" @default.
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