2024
DOI: 10.1021/acs.jpca.4c00406
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Deciphering the Internal Conversion Processes Involved in the Photochemical Ring-Opening of 1,3-Cyclohexadiene by Symmetric sp2-Carbon Substitutions

Biman Medhi,
Manabendra Sarma

Abstract: Chemical substituents hold the potential to markedly influence the photochemical behavior in molecular systems and assist in gaining a comprehensive understanding of nonadiabatic phenomena. In this study, we have conducted a comparative analysis of the influence of chemical substituents on the photochemical ring-opening of 1,3-cyclohexadiene (CHD), considering four systems: CHD, 2,3-dimethylcyclohexadiene (CHD-Me2-1), 1,4-dimethylcyclohexadiene (CHD-Me2-2), and 1,2,3,4-tetramethylcyclohexadiene (CHD-Me4), usin… Show more

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