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

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

doi:10.1016/j.cplett.2008.05.024

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 journal › Article › peer-review

14 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 language	English
Pages (from-to)	100-104
Number of pages	5
Journal	Chemical Physics Letters
Volume	459
Issue number	1-6
DOIs	https://doi.org/10.1016/j.cplett.2008.05.024
State	Published - 27 Jun 2008
Externally published	Yes

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10.1016/j.cplett.2008.05.024

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

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.",

author = "S. Alfalah and O. Deeb and S. Zilberg and Y. Haas",

note = "Funding Information: We are indebted to Prof. Dr. J. Manz, Prof. L. Gonz{\'a}lez and Dr. M. Leibscher for many helpful discussions. Financial support from the DFG within the trilateral project Germany-Israel-Palestine Ma 515/22-1 is gratefully acknowledged. The Minerva Farkas Center for Light Induced Processes is supported by the Minerva Gesellschaft mbH. ",

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doi = "10.1016/j.cplett.2008.05.024",

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AU - Alfalah, S.

AU - Deeb, O.

AU - Zilberg, S.

AU - Haas, Y.

N1 - Funding Information: We are indebted to Prof. Dr. J. Manz, Prof. L. González and Dr. M. Leibscher for many helpful discussions. Financial support from the DFG within the trilateral project Germany-Israel-Palestine Ma 515/22-1 is gratefully acknowledged. The Minerva Farkas Center for Light Induced Processes is supported by the Minerva Gesellschaft mbH.

PY - 2008/6/27

Y1 - 2008/6/27

N2 - 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.

AB - 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.

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JO - Chemical Physics Letters

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

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