Hybrid QM/QM simulations of photochemical reactions in the molecular crystal N-salicylidene-2-chloroaniline

In this paper, we report the application of the QM/QM hybrid simulation technique to the photoisomerisation reactions of anils (i.e., Schiff bases of salicylaldehyde with aniline derivatives) in the solid state, on the example of the photochromic polymorph of N-salicylidene-2-chloroaniline. By propa...

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Veröffentlicht in:	Physical chemistry chemical physics : PCCP 2013-07, Vol.15 (26), p.10803-10816
Hauptverfasser:	KOCHMAN, Michał A, BIL, Andrzej, MORRISON, Carole A
Format:	Artikel
Sprache:	eng
Schlagworte:	Aniline Chemistry Exact sciences and technology Femtosecond General and physical chemistry Intersections Isomers Pathways Pedals Photochemistry Photoexcitation Physical chemistry of induced reactions (with radiations, particles and ultrasonics) Simulation
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