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- W1665215888 abstract "The reaction coordinate of the S(1)-S(0) internal conversion of azulene has been analyzed using ab initio complete active space self-consistent field method. The stable geometry in S(0) (S(0) geometry) takes a bond-equalized structure where all the peripheral skeletal bond distances are similar to an aromatic CC bond distance. The transannular bond is similar to a normal C-C single bond. The first event upon electronic excitation into S(1) at S(0) geometry is characterized by the following two simultaneous changes in the skeletal bonds; the transannular bond in S(1) increases its double bond character and the aromaticity of the peripheral bonds disappears. In consequence, the most stable azulene in S(1) (S(1) geometry) has a biradical character. To reach the conical intersection between S(1) and S(0) (S(1)S(0)-CIX) where radiationless relaxation takes place, the seven-membered ring greatly deviates from a planar structure. After a transition into S(0) at S(1)S(0)-CIX, the bond-equalized structure is recovered immediately and then the nonplanarity decreases so that azulene again takes the stable planar S(0) geometry. In order to deepen the understanding of the S(1)-S(0) internal conversion, the dipole moments along the reaction coordinate have been analyzed." @default.
- W1665215888 created "2016-06-24" @default.
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- W1665215888 date "2006-11-07" @default.
- W1665215888 modified "2023-09-23" @default.
- W1665215888 title "Reaction coordinate analysis of the S1-S0 internal conversion of azulene" @default.
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- W1665215888 doi "https://doi.org/10.1063/1.2364891" @default.
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