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利用从头算 MP2方法优化了 Pt( CN) 2 ( CNCH3 ) 2 ,Pt( CN) 2 ( CNCH3 ) 2 -( NCCH3 ) 2 .[Pt( CN) 2 ·( CNCH3 ) 2 ]2 的基态几何结构 ;利用单激发的组态相互作用方法 ( CIS)计算了固态和乙氰溶液中标题化合物的发射光谱 ,并对激发态的几何结构进行了优化 .结果表明 :基态时 ,Pt… NCCH3 之间的距离较大( 0 .4 0 6nm) ,说明溶剂分子与 Pt原子之间存在较小的范德华作用 ;而激发态时 ,Pt… NCCH3 之间的距离减小 ( 0 .2 57nm) ,说明此时 Pt… NCCH3 之间相互作用较强 ,由于这种作用使乙氰溶液中该物质的发光性质与不考虑溶剂效应时相比差异较大 .其发射光谱不在可见光谱区 .固态时 ,此化合物为直线链状结构 .MP2计算得到 :基态时 [Pt( CN) 2 ( CNCH3 ) 2 ]2 中 Pt… Pt之间的距离为 0 .3 3 9nm ,电荷布居为 0 .0 3 2 .说明 Pt… Pt间有一定的成键性质 ,这种相互作用促使形成二聚体 ,并影响其固态的发光性质 .其发射光谱在可见光谱区内
The ground state geometry of Pt (CN) 2 (CNCH3) 2, Pt (CN) 2 (CNCH3) 2 - (NCCH3) 2. [Pt (CN) 2 · (CNCH3) 2] 2 was optimized by ab initio MP2 method. The emission spectra of the title compound in solid solution and acetonitrile solution were calculated by the single excitation configuration interaction method (CIS), and the geometry of the excited state was optimized. The results show that the distance between Pt ... NCCH3 (0.406nm), indicating that there is a small Van der Waal’s effect between the solvent molecule and the Pt atom. In the excited state, the distance between Pt ... NCCH3 decreases (0.225nm), indicating that Pt ... NCCH3 strong interaction between the light-emitting properties of this substance in the acetonitrile solution due to the difference between the solvent effect is not big difference when the emission spectrum is not in the visible spectrum of the solid state, the compound is a straight line Chain structure .MP2 calculated: Pt [Pt (CN) 2 (CNCH3) 2] 2 in the ground state of Pt ... Pt distance of 0.339nm, the charge is 0.302. Description Pt ... Pt has a certain bonding properties, this interaction prompted the formation of dimers, and affect its solid-state luminescent properties of its Emission spectrum in the visible region of the spectrum