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A Theoretical Characterization of the Photoisomerization Channels of 1,2-Cyclononadienes on both Singlet and Triplet Potential-Energy Surfaces

โœ Scribed by Ming-Der Su


Publisher
John Wiley and Sons
Year
2007
Tongue
English
Weight
654 KB
Volume
13
Category
Article
ISSN
0947-6539

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โœ Zexing Cao; Qianer Zhang; Sigrid D. Peyerimhoff ๐Ÿ“‚ Article ๐Ÿ“… 2001 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 224 KB ๐Ÿ‘ 1 views

Photoexcitations and photoisomerizations due to low-lying np\* and pp\* excited states of dimethylpyridines are investigated by density functional theory, CASSCF, CASPT2 and MRCI methodologies. Mechanistic details for the formation of Dewar dimethylpyridines and the interconversions of dimethylpyrid