Počet záznamů: 1

Photochemistry of hydrogen bonded heterocycles probed by photodissociation experiments and ab initio methods

  1. 1.
    0360624 - UFCH-W 2012 RIV GB eng J - Článek v odborném periodiku
    Slavíček, Petr - Fárník, Michal
    Photochemistry of hydrogen bonded heterocycles probed by photodissociation experiments and ab initio methods.
    Physical Chemistry Chemical Physics. Roč. 13, č. 26 (2011), s. 12123-12137 ISSN 1463-9076
    Grant CEP: GA ČR GA203/09/0422; GA ČR GAP208/11/0161
    Výzkumný záměr: CEZ:AV0Z40400503
    Klíčová slova: photochemistry * hydrogen bonded heterocycles * ab initio methods
    Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
    Impakt faktor: 3.573, rok: 2011

    In this perspective article, we focus on the photochemistry of five-membered nitrogen containing heterocycles (pyrrole, imidazole and pyrazole) in clusters. These heterocycles represent paradigmatic structures for larger biologically active heterocyclic molecules and complexes. The dimers of the three molecules are also archetypes of different bonding patterns: N–Hπ interaction, N–HN hydrogen bond and double hydrogen bond. We briefly review available data on photochemistry of the title molecules in the gas phase, but primarily we focus on the new reaction channels opened upon the complexation with other heterocycles or solvent molecules. Based on ab initio calculations we discuss various possible reactions in the excited states of the clusters: (1) hydrogen dissociation, (2) hydrogen transfer between the heterocyclic units, (3) molecular ring distortion, and (4) coupled electron–proton transfer.
    Trvalý link: http://hdl.handle.net/11104/0198133