Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5416380 | Journal of Molecular Structure: THEOCHEM | 2010 | 5 Pages |
Abstract
In this investigation we discussed one possible mechanism of the photoinduced cyclodimerization of two malonaldehyde molecules to form the “face-to-back” cyclodimer. Linear interpolation in internal coordinates approach was applied to study the excited-state relaxation mechanisms at the TD DFT level with aug-cc-pVDZ basis functions. It was found that the formation of the cyclodimer occurs through the first 1ÏÏâ excited state which has a charge transfer character. We also found a radiationless relaxation path of the 1ÏÏâ excited state mediated by a So-S1 conical intersection.
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Authors
Vassil B. Delchev,