Oligoacenes: Theoretical Prediction of Open-Shell Singlet Diradical Ground States
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- 14 May 2004
- journal article
- research article
- Published by American Chemical Society (ACS) in Journal of the American Chemical Society
- Vol. 126 (24), 7416-7417
- https://doi.org/10.1021/ja048919w
Abstract
A series of oligoacenes from benzene to decacene were studied computationally with DFT and CASSCF methods. In contrast to the common view that acenes are closed-shell systems or may have a triplet ground state, these results offer the first theoretical predictions for the singlet ground state and diradical character for oligoacenes. The nature of the ground states of these molecules arises from the disjoint nature of the NBMOs that are singly occupied in the diradical.Keywords
This publication has 10 references indexed in Scilit:
- Near‐Infrared Electroluminescence from Lanthanide Tetraphenylporphyrin:Polystyrene BlendsAdvanced Materials, 2003
- Picosecond Transient Photoconductivity in Functionalized Pentacene Molecular Crystals Probed by Terahertz Pulse SpectroscopyPhysical Review Letters, 2002
- Organic Thin Film Transistors for Large Area ElectronicsAdvanced Materials, 2002
- The Acenes: Is There a Relationship between Aromatic Stabilization and Reactivity?Organic Letters, 2001
- Properties of Some Condensed Aromatic SystemsThe Journal of Organic Chemistry, 1997
- Stereochemical course of the cryptic elimination and cyclization steps in the reaction catalyzed by dehydroquinate synthaseJournal of the American Chemical Society, 1987
- Higher order Peierls distortion of one-dimensional carbon skeletonsSolid State Communications, 1983
- Electronic spectra of hexacene in solution (ground state. Triplet state. Dication and dianion)Chemical Physics Letters, 1982
- Effects of electron repulsion in conjugated hydrocarbon diradicalsJournal of the American Chemical Society, 1977
- Polycyclic HydrocarbonsPublished by Springer Science and Business Media LLC ,1964