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Theoretical study of the ring‐opening reactions of 2 H ‐azirines—a classification of substituent effects
Author(s) -
Klessinger Martin,
Bornemann Christian
Publication year - 2002
Publication title -
journal of physical organic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.325
H-Index - 66
eISSN - 1099-1395
pISSN - 0894-3230
DOI - 10.1002/poc.497
Subject(s) - azirine , chemistry , substituent , ring (chemistry) , singlet state , adiabatic process , computational chemistry , photochemistry , medicinal chemistry , excited state , organic chemistry , atomic physics , thermodynamics , physics
Based on CASSCF and CASPT2 calculations, the mechanisms of the photoreactions of 2 H ‐azirines are discussed. A general classification of substituent effects on non‐adiabatic singlet photoreactions is presented, and the effect of phenyl substituents on the photochemistry of 2 H ‐azirine, including the wavelength dependence of the photochemistry of 3‐phenyl‐2 H ‐azirine, is discussed in detail. Copyright © 2002 John Wiley & Sons, Ltd.