Theoretical Investigations on the Structures and Properties of the Side-on Complexes B_2（N_2）_2 and

• 作 者: 刘胜楠 曹端林 任福德 任君
• 机 构: CollegeofChemicalEngineeringandEnvironment
• 出 处: 结构化学
• 发表日期: 2010年10期
• 关键词: 副作用 单环 结构 自然键轨道 核独立化学位移 性能 电子供体 B3LYP boron nitride side-on coordination NICS

The structures and energies of the side-on complexes B2(N2)2 and monocyclic Bn(N2)nm (n = 3～6,m = -1～+2) between N2 (1∑+g) and B (2P) have been investigated by the DFT-B3LYP and MP2 methods at the 6-311+G(2d) and aug-cc-pVTZ levels. The analyses of NICS (