Izvestiya of Saratov University.
ISSN 1816-9775 (Print)
ISSN 2541-8971 (Online)


Spatial and Electronic Structure of the Pyrene Molecule, Tripaflavin Cation and Eosin Anions As a Prerequisite for Interpreting Their Solid-phase Fluorescence

At the B3LYP/6-311++G(d,p) level of theory, involving the NBO analysis, the spatial and electronic structure of the pyrene molecule, tripaflavin cation, eosin monoanion and dianion has been computed. The results obtained will offer a framework for interpreting the peculiarities of the above species solid-phase fluorescence.