Solvent effect on the conical intersection of 4-cyclopentadienylidene-1,4-dihydropyridine (CPDHP)

S. Alfalah, O. Deeb, S. Zilberg, Y. Haas

Research output: Contribution to journalArticlepeer-review

13 Scopus citations

Abstract

A conical intersection that exists between the S0 and S1 surfaces of the title molecule in the gas phase and in non-polar solvents is shown to be eliminated in polar solvents. Potential surfaces are calculated using the high level CASSCF method along the two coordinates predicted to lift the degeneracy according to the Longuet-Higgins loop method. The larger gap between the two surfaces in polar solvents results from the stabilization of a zwitterion transition state.

Original languageEnglish
Pages (from-to)100-104
Number of pages5
JournalChemical Physics Letters
Volume459
Issue number1-6
DOIs
StatePublished - 27 Jun 2008
Externally publishedYes

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