Resonance enhanced multiphoton ionization spectroscopy and theoretical calculations of cis and trans p-methoxystyrene rotamers

The structures and vibrations of p-methoxystyrene in the first electronically excited state (S 1) were studied by mass analyzed resonance-enhanced two photon ionization (R2PI) spectroscopy and theoretical calculations. The ab initio and the density functional theory (DFT) calculations reveal that tw...

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Published inJournal of molecular structure Vol. 918; no. 1; pp. 154 - 159
Main Authors Xiao, Daoqing, Yu, Dan, Xu, Xiling, Yu, Zijun, Du, Yikui, Gao, Zhen, Zhu, Qihe, Zhang, Cunhao
Format Journal Article
LanguageEnglish
Published Elsevier B.V 29.01.2009
Subjects
Band origin
Density functional theory
Excitation spectra
Ionization
Mathematical analysis
Molecular structure
p-Methoxystyrene
R2PI
Rotamer
Spectral bands
Spectroscopy
Vibration
Band origin
Rotamer
p-Methoxystyrene
R2PI
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Summary:The structures and vibrations of p-methoxystyrene in the first electronically excited state (S 1) were studied by mass analyzed resonance-enhanced two photon ionization (R2PI) spectroscopy and theoretical calculations. The ab initio and the density functional theory (DFT) calculations reveal that two rotamers, cis and trans, are stable in both the ground S 0 state and the excited S 1 state, and their optimized molecular geometries are achieved. The band origins of the S 1 ← S 0 electronic transition of cis and trans p-methoxystyrene are measured to be 33242 and 33324 cm −1, respectively. Assignment of the observed spectral bands of the two rotamers in the excited S 1 state was made mainly based on the ab initio calculations and the conformity with the available data in the literature.
Bibliography:ObjectType-Article-2
SourceType-Scholarly Journals-1
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content type line 23
ISSN:0022-2860
1872-8014
DOI:10.1016/j.molstruc.2008.07.032