Theoretical CASPT2 study of the excited state double proton transfer reaction in the 7-azaindole dimer
Chemical Physics Letters, ISSN: 0009-2614, Vol: 418, Issue: 4, Page: 569-575
2006
- 55Citations
- 17Captures
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Article Description
Accurate CASPT2 calculations on the excited state double proton transfer reaction in the 7-azaindole dimer have been performed on different symmetric and asymmetric pathways along the protons interchange. The presence of a conical intersection connecting the initially photoinduced singlet excited state with a charge transfer state leading both to asymmetric ionic and neutral structures promotes a step-wise mechanism, probably taking place through the ionic intermediate. The concerted path is computed slightly higher in energy in the gas phase.
Bibliographic Details
http://www.sciencedirect.com/science/article/pii/S0009261405017616; http://dx.doi.org/10.1016/j.cplett.2005.11.041; http://www.scopus.com/inward/record.url?partnerID=HzOxMe3b&scp=31144449153&origin=inward; https://linkinghub.elsevier.com/retrieve/pii/S0009261405017616; https://dx.doi.org/10.1016/j.cplett.2005.11.041
Elsevier BV
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