Theoretical study of the photoisomerization of 1,2-bispyrazinyl-ethylene and the halogen ion salts of 1-Pyrazinyl-2-(4'-methylpyrazinyl)ethylene.

Adebayo A Adeniyi, Jeanet Conradie, Karel G Von Eschwege

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Article in Journal of molecular modeling, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.

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3 authors at 1 institution in 1 country.

Adebayo A AdeniyiDepartment of Chemistry, University of the Free State, PO Box 339, Bloemfontein, 9300, South Africa. adeniyiaa@ufs.ac.za.

Jeanet ConradieDepartment of Chemistry, University of the Free State, PO Box 339, Bloemfontein, 9300, South Africa. conradj@ufs.ac.za.

Karel G Von EschwegeDepartment of Chemistry, University of the Free State, PO Box 339, Bloemfontein, 9300, South Africa.

University of the Free State · ZA

Funding

National Research Foundation 129270 and 132504

6 · The paper itself

Abstract

contextIt has been reported that photoexcitation of azastilbene compounds like E-1,2-bispyrazinyl-ethylene (bpe) can undergo E → Z photoisomerization of its quaternary salts via the excited triplet state. However, experimentally it is possible to get low fluorescence and photoisomerisation quantum yields in a state with higher internal conversion than intersystem crossing. We modelled bpe and its methylated derivative (bpeMe), as well as its quaternary halogen salts (bpeMeX with X = F

methodsGeometry optimization, molecular electrostatic potential (MESP), and time dependent density functional theory (TDDFT) calculations were conducted utilizing Gaussian 16 with the B3LYP functional and the 6-31 + G(d,p) basis set. The minimum energy path (MEP) for the E to Z isomerization of the molecules was established employing the Nudged-Elastic-Band (NEB) method, implemented in Orca 4.2. Precise energies of the E → Z isomerization reaction path were determined employing CASSCF and a more accurate multireference method, NEVPT2.

Indexed as

Charge transferExcited state Potential Energy SurfaceFluorescenceInternal conversionIntersystem crossingPhosphorescence

Identifiers

PMID38509322

DOI10.1007/s00894-024-05881-9

PMCPMC10954876

OpenAlexW4392978793

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