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- W2326438296 endingPage "78" @default.
- W2326438296 startingPage "67" @default.
- W2326438296 abstract "In the present work, the combined electronic structure calculations and dynamics simulations have been performed to explore the decomposition reactions of 2H-azirine, 2-phenyl-2H-azirine, and 3-phenyl-2H-azirine in gas phase. Thermal cleavage of the C–C single bond yields nitrile ylides as products with a high barrier (>50.0 kcal mol–1). On the other hand, photochemical cleavage reactions starting from the 1nπ* state of 2H-azirine and 3-phenyl-2H-azirine are ultrafast nonadiabatic processes (<100 fs), leading to nitrile ylides through the S1/S0 conical intersection. The fast formation of ylides in experiments was well reproduced by present dynamics simulations. For 3-phenyl-2H-azirine, population of the S1(1ππ*) state is another decay pathway for the S2(1nπ*) state. The C–N bond cleavage upon photoexcitation was usually considered to take place in T1 state. However, our calculations reveal that photocleavage of the C–N single bond for 2-phenyl-2H-azirine is very likely to take place in S1 state. The present work provides new insights into photocleavage mechanism of 2H-azirine and the related derivatives." @default.
- W2326438296 created "2016-06-24" @default.
- W2326438296 creator A5018742393 @default.
- W2326438296 creator A5034972191 @default.
- W2326438296 creator A5041128505 @default.
- W2326438296 creator A5046054643 @default.
- W2326438296 creator A5083364618 @default.
- W2326438296 date "2014-12-22" @default.
- W2326438296 modified "2023-10-17" @default.
- W2326438296 title "Mechanistic Insight into Decomposition of 2<i>H</i>-Azirines: Electronic Structure Calculations and Dynamics Simulations" @default.
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