Theoretical characterization of the 1,3-diazaazulene molecule and its derivativesстатья
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Дата последнего поиска статьи во внешних источниках: 18 июля 2013 г.
Аннотация:The CASSCF/cc-pvdz approximation with all pi-orbitals included into the active space followed by perturbation theory corrections was used to calculate energies of the lowest states of the azulene and 1,3-diazaazulene molecules. These results benefit rationalization the properties of the newly synthesized 1,3-diazaazulene derivatives, which are promising organic materials for optoelectronic applications. (C) 2008 Elsevier B.V. All rights reserved.