Ab initioSTO‐3G optimization of planar, perpendicular, and twisted molecular structures of biphenyl
Ab initioSTO‐3G optimization of planar, perpendicular, and twisted molecular structures of biphenyl
复制标题
Ab initioSTO-3G 优化联苯的平面、垂直和扭曲分子结构
DOI：
--
复制
发表时间：
1985
期刊：
影响因子：
--
通讯作者：
C. Regelmann
中科院分区：
文献类型：
--
作者：
G. Häfelinger;C. Regelmann
采用STO-3G基组，在平面苯环单元和沿CC环间键的C2对称轴的约束下，采用STO-3G基组，得到了具有12个独立参数的联苯的完整分子结构。当ϕ=0°和ϕ=90°时，最小扭转角为ϕ=38.63°，扭转势垒分别为8.59kJ/m o l和10.04kJ/m o l。
The complete molecular structure of biphenyl, characterized by 12 independent parameters, has been derived by ab initio gradient techniques using a STO‐3G basis set for coplanar, perpendicular, and minimum energy conformations with the constraint of planar phenyl ring units and a C2 symmetry axis along the CC interring bond. The minimum torsional angle obtained was ϕ = 38.63° with torsional energy barriers of 8.59 and 10.04 kJ/mol for ϕ = 0° and ϕ = 90°, respectively.