Theoretical calculations and vibrational spectra of 1,4-benzodioxan in its S(1)(pi, pi*) electronic excited state.

The structure and vibrational frequencies of 1,4-benzodioxan in its S(1)(pi, pi*) 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)(pi, pi*) state have also been calculated. The theoretical frequencies agree very well with the experimental values for the S(0) electronic ground state but are less accurate for the S(1) excited state. Nonetheless, they provide valuable guidance for excited state calculations.