What Definitively Controls the Photochemical Activity of Methylbenzonitriles and Methylanisoles? Insights from Theory

CASPT2//CASSCF and B3LYP methodologies have been used to study the excited-state properties and photochemical isomerizations of p-, m-, and o-methylbenzonitriles and methylanisoles. Calculations show that the biradical mechanism is the most favored channel for the photoinduced interconversion of p-,...

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Veröffentlicht in:	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2007-07, Vol.111 (26), p.5775-5783
Hauptverfasser:	Xu, Xuefei, Cao, Zexing, Zhang, Qianer
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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