Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1235675 | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy | 2007 | 4 Pages |
Abstract
The structure and vibrational frequencies of 1,4-benzodioxan in its S1(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 T1(π, π*) state have also been calculated. The theoretical frequencies agree very well with the experimental values for the S0 electronic ground state but are less accurate for the S1 excited state. Nonetheless, they provide valuable guidance for excited state calculations.
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Physical Sciences and Engineering
Chemistry
Analytical Chemistry
Authors
Juan Yang, Jaebum Choo, Ohyun Kwon, Jaan Laane,