Bicyclic molecules of interest.
Molecular orbital diagram for the π and π* orbitals of BCB.
Calculated structures of BCB in its S0 ground and S1(π,π*) excited states (CASSCF(6,6)/aug-cc-pVTZ).
Calculated structures of IND and TET in their S0 ground and S1(π,π*) excited states. The S0 structures were calculated using MP2/cc-pVTZ. 8 The S1 structure for IND1 utilized CIS/6-31G(d). The S1 structure for TET2 utilized CIS/6-311++G(d,p).
Fluorescence excitation spectrum and ultraviolet absorption spectrum of BCB. The band origin is at 37 093.6 cm−1.
UV absorption spectra of BCB in the −340 to 21 cm−1 region. The band origin is at 37 093.6 cm−1.
Energy map for the low frequency vibrations of BCB in its S0 ground and S1(π,π*) excited states. The levels at 417 and 411 cm−1 are in Fermi resonance.
Observed electronic transition frequencies (cm−1) and average calculated benzene ring bond distances (Å) of BCB and related molecules.
Vibrational frequencies (cm−1) of BCB in its ground and excited electronic states.
Fluorescence excitation and UV spectra (cm−1) of BCB selected bands.
Skeletal vibrational frequencies (cm−1) of BCB and related molecules in the ground (S0) and excited (S1) state.
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