Abstract
The ab initio and DFT calculations predict two stable rotamers, cis and trans, for 3-chlorostyrene in each of the S0, S1 and D0 states. In the two-color resonant two-photon ionization (2C-R2PI) spectra, the band origins of S1←S0 electronic transition of cis and trans 3-chlorostyrene appears respectively at 33766±3 and 34061±3cm−1. The mass-analyzed threshold ionization (MATI) spectra give the adiabatic ionization energies of 69701±4cm−1 and 69571±4cm−1 for cis and trans rotamers. Within the experimental detection limit, the measured transition energies are the same for both the 35Cl and 37Cl isotopomers. The observed active modes of rotamers in the S1 and D0 states involve mainly the in-plane ring deformation and substituent-sensitive bending vibration. It is derived from the 2C-R2PI and MATI spectroscopic data that the cis rotamer is more stable than the trans rotamer by 218±30, 513±30 and 88±30cm−1 for the S0, S1 and D0 states, respectively.
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