The proposed mechanism involves an intramolecular PET in a Carboxylate derivative which leads to the formation of an oxiranone derivative and as a result an ISC from triplet to singlet state (S0). The existence of the oxiranone derivative in the ground state was confirmed by DFT studies using M06-HF functional!
Bojidarka B. Ivanova
Mr. Tom,
You could pay attention to Gaussian's manual and the reference section (http://gaussian.com/techsupport/, http://gaussian.com/references/). There are given even test files (http://gaussian.com/testjobs/).
In addition, inputs can be found here:
http://www.cup.uni-muenchen.de/ch/compchem/testindex.html
http://www.chem.tamu.edu/rgroup/lucchese/ePolyScat.E2.manual/TestsREADME.html
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