The diradical character of polyacenequinododimethides |
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Authors: | Slavko Radenkovi? Svetlana Markovi? Ratko Ku? and Nevena Stankovi? |
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Institution: | (1) Faculty of Science, University of Kragujevac, P.O. Box 60, 34000 Kragujevac, Serbia |
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Abstract: | 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. |
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