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Vibrational Spectrum of o ‐Dimethoxybenzene in the S 1 and D 0 States
Author(s) -
HUANG JianHan,
ZENG WenBi,
HUANG KeLong
Publication year - 2008
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.200890037
Subject(s) - chemistry , ionization , conformational isomerism , ab initio , spectral line , ab initio quantum chemistry methods , atomic physics , substituent , ionization energy , density functional theory , ring (chemistry) , photoionization , molecular physics , computational chemistry , stereochemistry , molecule , ion , physics , organic chemistry , astronomy
The optimized molecular geometries of o ‐dimethoxybenzene (ODMB) in the S 0 state were predicted by ab initio and density functional theory calculations. Its vibrational spectra in the S 1 and D 0 states were studied by one color resonant two photon ionization (1C‐R2PI) and mass analyzed threshold ionization (MATI) experiments. The results indicated that trans rotamer was most stable. Only one rotamer of ODMB was detected by the 1C‐R2PI spectra, and its band origin was (35750±2) cm −1 , its ionization energy was (61617±5) cm −1 . Most of the observed vibrations in the D 0 state resulted from the in‐plane ring and substituent sensitive modes.