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Resonance Raman spectroscopy and theoretical study on the photodissociation dynamics of diuron in S 2 state
Author(s) -
Pei Kemei,
Su Mingyang,
Chen Lin,
Li Fanglong,
Zheng Xuming
Publication year - 2012
Publication title -
journal of raman spectroscopy
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.748
H-Index - 110
eISSN - 1097-4555
pISSN - 0377-0486
DOI - 10.1002/jrs.4117
Subject(s) - chemistry , intersystem crossing , excited state , photodissociation , raman spectroscopy , ring (chemistry) , resonance raman spectroscopy , dissociation (chemistry) , relaxation (psychology) , resonance (particle physics) , spectroscopy , atomic physics , computational chemistry , analytical chemistry (journal) , photochemistry , physics , optics , quantum mechanics , psychology , social psychology , singlet state , organic chemistry , chromatography
Resonance Raman spectra (RRs) and quantum chemical calculations were used to investigate the photodissociation dynamics of diuron in S 2 state. The RRs indicate that the photorelaxation dynamics for the S 0 → S 2 excited state is predominantly along nine motions: the ring C = C stretch vibration ν 12 (1593 cm −1 ), Ph–N–H wag ν 14 (1517 cm −1 ), CO–N(CH 3 ) 2 stretch ν 23 (1365 cm −1 ) , CCH wag in plane/ring C = C stretch ν 24 (1297 cm −1 ) , ring CH rock in plane/ring deformation ν 27 (1233 cm −1 ), CCH wag in plane ν 29 (1151 cm −1 ), Ph–Cl (para) stretch ν 35 (1028 cm −1 ), Ph–N–H wag ν 37 (913 cm −1 ) and ring breath ν 44 (685 cm −1 ). Dissociation by Ph–Cl (para) cleavage at S 2 state directly or relaxation to T 2 state by internal conversion (S 2 → S 1 ) and intersystem crossing (S 1 /T 2 ) is expected by ~250 nm irradiation based on the RRS, complete active space self‐consistent field, configuration interaction singles and time‐dependent density functional theory calculations. Copyright © 2012 John Wiley & Sons, Ltd.