120th General Meeting of the KCS

Type Poster Presentation
Area Physical Chemistry
Room No. Exhibition Hall 2+3
Time 10월 20일 (금요일) 13:00~14:30
Code PHYS.P-91
Subject Determination of relative population of isomers of s-trans and s-cis crotonaldehyde on the neutral ground state by VUV-MATI spectroscopy and Franck-Condon factors
Authors Sung Man Park, Hong Lae Kim*, Chan Ho Kwon*
Department of Chemistry, Kangwon National University, Korea
Abstract We measured vibrational spectra of trans- and cis-crotonaldehyde on the cationic ground state utilizing one-photon vacuum ultraviolet mass-analyzed threshold ionization (VUV-MATI) spectroscopy. The adiabatic ionization energy of the trans-s-trans isomer was determined to be 9.7501 ± 0.0004 eV, in excellent agreement with previously reported value, 9.75 eV. To interpret the observed VUV-MATI spectra, we performed the Franck-Condon simulation at the M062x/aug-cc-pVDZ level. As a result, we observed four different stereoisomers, trans-s-trans, trans-s-cis, cis-s-trans, and cis-s-cis in crotonaldehyde. From the VUV-MATI spectra and the Franck-Condon simulations, we were able to identify four different origin bands of each stereoisomer. In addition, we could determine relative population of the four isomers on the neutral ground state from the VUV-MATI spectra and the FC-factors. The measured population was very similar to the NMR data.
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