a quantum chemistry study of diethynylbenzene macrocycles structural and electronic properties：等因素的大环化合物的结构和电子性质的量子化学研究.pdfVIP

Journal of Molecular Structure: THEOCHEM 861 (2008) 7–13 Contents lists available at ScienceDirect Journal of Molecular Structure: THEOCHEM journal homepage: www.elsevi /locat e/theochem A quantum chemistry study of diethynylbenzene macrocycles: Structural and electronic properties Jianwei Zhao a,*, Yanwei Li b, Hongmei Liu a, Peng Li a, Geping Yin b a School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210093, PR China b Department of Material and Chemical Engineering, Guilin University of Technology, Guilin 541004, PR China a r t i c l e i n f o a b s t r a c t Article history: The geometric and electronic structures of a series of diethynylbenzene macrocycles (DBMs) in neutral, Received 8 November 2007 cationic, and anionic states have been studied theoretically by density functional theory at the B3LYP Received in revised form 5 February 2008 level. The results show that the model molecules may have planar conformation in both neutral and ionic Accepted 27 March 2008 states. However, bigger macrocycles, for example, 7DBM and 8DBM, the charge states result in more Available online 4 April 2008 energy minima. The most energetically favored conformation also shows charge state dependence. In addition, electronic structure analysis demonstrates an odd–even difference behavior of LUMO–HOMO Keywords: gap for the planar DBMs in both neutral and ionic states. DFT