Bendikov Michael, Duong Hieu M, Starkey Kyle, Houk K N, Carter Emily A, Wudl Fred
Department of Chemistry and Biochemistry and Exotic Materials Institute, University of California, Los Angeles, California 90095-1569, USA.
J Am Chem Soc. 2004 Jun 23;126(24):7416-7. doi: 10.1021/ja048919w.
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.
使用密度泛函理论（DFT）和完全活性空间自洽场（CASSCF）方法对一系列从苯到并十苯的寡并苯进行了计算研究。与寡并苯是闭壳层体系或可能具有三重态基态的普遍观点相反，这些结果首次对寡并苯的单重态基态和双自由基特性进行了理论预测。这些分子基态的性质源于双自由基中单个占据的非键分子轨道（NBMOs）的不相交性质。
