Theoretical and Experimental Considerations of the Direct Photo-Isomerization and Chemistry of 1,3-Pentadiene

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概要

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• Potential energy curves as a function of the angle of twist around single and double bonds have been calculated for piperylene (1,3-pentadiene). Also, direct-excitation <I>cis</I>→<I>trans</I> photoisomerization and <I>trans</I>→methycyclobutene photochemistry have been investigated as a function of the temperature. The theoretical analysis strongly indicates that the cyclobutene is formed photochemically from the <I>trans</I>-<I>s</I>-<I>cis</I> isomer which is created thermally from the <I>trans</I>-homer in the ground state (not by photoisomerization). The temperature-dependency data support this conclusion. The theoretical data also indicate that there is a small barrier to photoisomerization around the double bond in the first excited singlet (and triplet) state. The temperature-dependency data also support this conclusion. The potential energy curves are in harmony with the known emission (none exists), photoisomerization, and internal-conversion data for the <I>cis</I>- and <I>trans</I>-piperylenes. The emission properties of model cyclic diene steroids are compared with those expected from linear dienes, and the emission results of the former are interpreted within the theoretical framework developed.

• 公益社団法人 日本化学会の論文

著者

• Inuzuka Kozo

  Department of Applied Science Tokyo Electrical Engineering College

• Becker Ralph

  Department of Chemistry, University of Houston

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• Theoretical and Experimental Considerations of the Direct Photo-Isomerization and Chemistry of 1,3-Pentadiene

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