期刊
JOURNAL OF MOLECULAR MODELING
卷 23, 期 12, 页码 -出版社
SPRINGER
DOI: 10.1007/s00894-017-3496-4
关键词
Stacking interactions; Pyridine; Density-functional theory; Energy decomposition analysis; Natural bond orbital analysis
类别
资金
- Young Scientists' Fund at the Faculty of Chemistry, Lodz University of Technology [W-3D/FMN/3G/2016]
Extremely extensive calculations of potential energy surfaces for the parallel-displaced configuration of pyridine dimer systems have been carried out using a dispersion-corrected density functional. Instead of focusing on stationary geometries these calculations provide much deeper insight into the landscape of the interaction energies of the particular systems-one can learn how the pyridine dimer stability changes along with various geometrical parameters. Other calculations such as natural bond orbital and energy decomposition have also been applied. The interplay of two significant factors, electrostatic forces and electron correlation effects, have been evaluated. The role of pi center dot center dot center dot pi interactions in the stacked pyridine systems has also been confirmed, and surprisingly, this happened to be true even for the geometries where the formation of C-H center dot center dot center dot pi interactions might be proposed instead. The combination of many different methods has revealed the complexity of the stacking interactions. Apart from providing a literal new look into pyridine interaction patterns another picture has emerged. A stacking interaction in a pyridine dimer system is perceived as a combination of many different sources of the interaction energy, including orbital ones, and this is true for many different geometries.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据