Please use this identifier to cite or link to this item: https://scidar.kg.ac.rs/handle/123456789/9940
Title: The diradical character of polyacenequinododimethides
Authors: Radenkovic, Slavko
Markovic, Svetlana
Kuč R.
Stankovic, Nevena
Issue Date: 2011
Abstract: An electronic structure study of singlet and triplet states of two series of polyacenequinododimethides was performed using the B3LYP method. It was found that the ground state of all examined polyacenequinododimethides is a singlet with significant diradical character. The diradical character of the compounds under investigation was estimated using the unrestricted symmetry-broken and complete active space methods. It was shown that polyacene-2,3-quinododimethides have more pronounced diradical character than polyacene-2,x-quinododimethides. The diradical character of polyacene-2,x-quinododimethides monotonically increases with their increasing molecular size. Within the series of polyacene-2,3-quinododimethides the diradical character is not a monotonic function of the number of hexagons. It was found that pentacene-2,3- quinododimethide has the most pronounced diradical character in this series. It can be predicted on the basis of the singlet-triplet gap values that even higher polyacenequinododimethides will be singlet, but not triplet molecules. © 2011 Springer-Verlag.
URI: https://scidar.kg.ac.rs/handle/123456789/9940
Type: article
DOI: 10.1007/s00706-011-0557-8
ISSN: 0026-9247
SCOPUS: 2-s2.0-80054014840
Appears in Collections:Faculty of Science, Kragujevac

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