Theoretical studies on stabilities and spectroscopy of C84O
作者： Hui Sun , Shi Wu , Xin Ren
DOI: 10.1016/J.THEOCHEM.2007.12.043
关键词: Spectroscopy 、 Density functional theory 、 Chemistry 、 Crystallography 、 Carbon-13 NMR 、 Computational chemistry 、 Chemical shift 、 Absorption spectroscopy 、 Helium atom 、 Ground state 、 Spectral line 、 Physical and Theoretical Chemistry 、 Biochemistry 、 Condensed matter physics
摘要: Abstract The equilibrium geometries and relative stabilities of the 32 possible isomers C 84 O have been studied using density functional theory (DFT) at B3LYP/6-31G level. At ground state, most stable geometry has found to be 12,13-C O. In O, oxygen atom is added 6/6 bond, an annulene-like structure formed. Based on optimized level, electronic absorption spectra 13 NMR calculated with INDO/CIS methods, respectively. Compared those ( D 2 ), main absorptions in spectrum are red-shifted, chemical shifts bridged carbon atoms changed upfield. aromaticities characterized by nucleus independent (NICS) investigated B3LYP/3-21G structures better than epoxy structures. dependence NICS values distance helium from cage center also explored.
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