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The infrared and Raman spectra of vapor-phase and liquid-phase benzocyclobutane (BCB) have been recorded and assigned. The structure of the molecule was calculated using the MP2/cc-pVTZ basis set and the vibrational frequencies and spectral intensities were calculated using the B3LYP/cc-pVTZ level of theory. The agreement between experimental and calculated spectra is excellent. In order to allow...
The structure and vibrational frequencies of 1,4-benzodioxan in its S 1 (π, π * ) electronic state have been calculated using the GAUSSIAN 03 and TURBOMOLE programs. The results have been compared to experimental data and also to the ground state. Structural data for the T 1 (π, π * ) state have also been calculated. The theoretical frequencies agree very well with...
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