Photochemically Induced 1,3-Butadiene Ring-Closure from the Topological Analysis of the Electron Localization Function Viewpoint

Cristian Guerra; Leandro Ayarde-Henríquez; Mario Duque-Noreña; Eduardo Chamorro

doi:10.1002/cphc.202200217

Photochemically Induced 1,3-Butadiene Ring-Closure from the Topological Analysis of the Electron Localization Function Viewpoint

Cristian Guerra, Leandro Ayarde-Henríquez, Mario Duque-Noreña, Eduardo Chamorro

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Resumen

The electronic rearrangement featuring the photochemically-induced 1,3-cis-butadiene is discussed within a bonding evolution theory (BET) perspective based on the topological analysis of the electron localization function and Thom's catastrophe theory. The process involves the vertical singlet-singlet excitation S₀→S₂, and the subsequent deactivation implying the S₂/S₁ and S₁/S₀ conical intersection regions. BET results reveal that the new CC bond is finally formed on the S₀ surface, as also recently found in the photochemical addition of two ethylenes [Phys. Chem. Chem. Phys. 23, 20598, (2021)].

Idioma original	Inglés
Número de artículo	e202200217
Publicación	ChemPhysChem
Volumen	23
N.º	16
DOI	https://doi.org/10.1002/cphc.202200217
Estado	En prensa - 2022

Áreas temáticas de ASJC Scopus

Óptica y física atómica y molecular
Química física y teórica

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10.1002/cphc.202200217

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title = "Photochemically Induced 1,3-Butadiene Ring-Closure from the Topological Analysis of the Electron Localization Function Viewpoint",

abstract = "The electronic rearrangement featuring the photochemically-induced 1,3-cis-butadiene is discussed within a bonding evolution theory (BET) perspective based on the topological analysis of the electron localization function and Thom's catastrophe theory. The process involves the vertical singlet-singlet excitation S0→S2, and the subsequent deactivation implying the S2/S1 and S1/S0 conical intersection regions. BET results reveal that the new CC bond is finally formed on the S0 surface, as also recently found in the photochemical addition of two ethylenes [Phys. Chem. Chem. Phys. 23, 20598, (2021)].",

keywords = "1,3-cis butadiene, bonding evolution theory, electron localization function, Lewis-like representation., photoinduced ring-closure",

author = "Cristian Guerra and Leandro Ayarde-Henr{\'i}quez and Mario Duque-Nore{\~n}a and Eduardo Chamorro",

note = "Publisher Copyright: {\textcopyright} 2022 Wiley-VCH GmbH.",

year = "2022",

doi = "10.1002/cphc.202200217",

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volume = "23",

journal = "ChemPhysChem",

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T1 - Photochemically Induced 1,3-Butadiene Ring-Closure from the Topological Analysis of the Electron Localization Function Viewpoint

AU - Guerra, Cristian

AU - Ayarde-Henríquez, Leandro

AU - Duque-Noreña, Mario

AU - Chamorro, Eduardo

PY - 2022

Y1 - 2022

N2 - The electronic rearrangement featuring the photochemically-induced 1,3-cis-butadiene is discussed within a bonding evolution theory (BET) perspective based on the topological analysis of the electron localization function and Thom's catastrophe theory. The process involves the vertical singlet-singlet excitation S0→S2, and the subsequent deactivation implying the S2/S1 and S1/S0 conical intersection regions. BET results reveal that the new CC bond is finally formed on the S0 surface, as also recently found in the photochemical addition of two ethylenes [Phys. Chem. Chem. Phys. 23, 20598, (2021)].

AB - The electronic rearrangement featuring the photochemically-induced 1,3-cis-butadiene is discussed within a bonding evolution theory (BET) perspective based on the topological analysis of the electron localization function and Thom's catastrophe theory. The process involves the vertical singlet-singlet excitation S0→S2, and the subsequent deactivation implying the S2/S1 and S1/S0 conical intersection regions. BET results reveal that the new CC bond is finally formed on the S0 surface, as also recently found in the photochemical addition of two ethylenes [Phys. Chem. Chem. Phys. 23, 20598, (2021)].

KW - 1,3-cis butadiene

KW - bonding evolution theory

KW - electron localization function

KW - Lewis-like representation.

KW - photoinduced ring-closure

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DO - 10.1002/cphc.202200217

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JO - ChemPhysChem

JF - ChemPhysChem

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ER -

Photochemically Induced 1,3-Butadiene Ring-Closure from the Topological Analysis of the Electron Localization Function Viewpoint

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