Excited-State Structural Dynamics of Propanil in the S2 State: Resonance Raman and First-Principle Investigation
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- 作者：Kemei Pei ; Mingyang Su ; Lin Chen ; Xuming Zheng
- 刊名：The Journal of Physical Chemistry B
- 出版年：2012
- 出版时间：July 12, 2012
- 年：2012
- 卷：116
- 期：27
- 页码：7914-7919
- 全文大小：243K
- 年卷期：v.116,no.27(July 12, 2012)
- ISSN：1520-5207
文摘
Resonance Raman (RR) spectra and quantum chemical calculations were used to investigate the photodissociation dynamics of propanil in the S2 state. The RR spectra indicate that the photorelaxation dynamics for the S0 鈫?S2 excited state of propanil is predominantly along nine motions: C鈺怬 stretch, 谓51 (1659 cm鈥?), ring C鈺怌 stretch, 谓50 (1590 cm鈥?), NH wag/ring C鈺怌 stretch, 谓49 (1534 cm鈥?), ring CCH in-plane bend/NH wag, 谓42 (1383 cm鈥?), NH wag/鈥揅H2鈥?rock, 谓41 (1353 cm鈥?), ring C鈺怌 stretch/NH wag/鈥揅H2鈥?rock in-plane, 谓40 (1299 cm鈥?), Ph鈥揘H stretch/ring CCH in-plane bend, 谓37 (1236 cm鈥?), ring CCH in-plane bend, 谓35 (1150 cm鈥?), 鈭扖H2CH3 twist, 谓33 (1080 cm鈥?), ring trigonal bend, 谓31 (1029 cm鈥?), ring CCH bend out-of-plane, 谓27 (899 cm鈥?), whole skeleton deformation in-plane, 谓20(688 cm鈥?). Strong electron coupling between S1 and S2 of propanil is found by quantum chemistry calculations and depolarization spectra. The excited-state dynamics of the S2 state is discussed, and the results are compared with the previously reported results for formanilide to examine the Cl substitution effect.