Abstract
Theoretical ab initio calculations using the HF, B3LYP, MP2, CIS and td-B3LYP methods have been performed in order to investigate the structural features of phthalan and 1,3-benzodioxole in their S0 and S1(π,π∗) electronic states. The calculated results predict that S0→S1 electronic excitation leads to considerable changes of their structural properties due to the decrease of π electron character in the S1 state. Extensive comparisons are made with the previously reported far-infrared, Raman and laser-induced fluorescence excitation spectra, and a reasonable agreement has been achieved. Natural bond orbital analysis has also been carried out in order to explain why the five-membered ring of 1,3-benzodioxole should have more puckered configuration in the S1 state. Our ab initio calculations, performed for the S0 and S1 states, not only strongly support the recently reported experimental results but also explain the theoretical basis for the conformational preferences of phthalan and 1,3-benzodioxole.
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