Theoretical study of the ring‐opening reactions of 2 H ‐azirines—a classification of substituent effects | Zendy

Klessinger Martin | Zendy; Bornemann Christian | Zendy

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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.

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