期刊
JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY
卷 13, 期 4, 页码 -出版社
WORLD SCIENTIFIC PUBL CO PTE LTD
DOI: 10.1142/S0219633614500291
关键词
Alkali-metal cations; crown ether derivatized thiophenes; density functional theory (DFT); time-dependent density functional theory (TD-DFT)
资金
- Scientific Research Fund of Hunan Provincial Education Department [12A132]
- State Key Laboratory of Physical Chemistry of Solid Surfaces [201104]
This paper describes systemically a theoretical research on the interaction of alkali-metal cations (Li+, Na+, K+ and Rb+) with five different crown ether derivatized thiophenes using density functional theory (DFT). The fully optimized geometries have been performed with real frequencies which indicate the minima states. The optimized structures and electronic properties, such as HOMO and LUMO energies, bandgaps of the free ligands L (L-1-L-5), the complexes L/M+ (Li+, Na+, K+ and Rb+) have been performed at B3LYP/6-31+G(d, p) and Lanl2DZ level. Natural bond orbital (NBO) and frequency analysis are discussed on the basis of the optimized geometric structures. The main driving forces of the coordination in host-guest molecules are investigated, the electron-donating O or offers lone pair electrons to the contacting LP* (1-center valence antibond lone pair) of alkali-metal cations. In addition, the transition energies are calculated by the time-dependent density functional theory (TD-DFT).
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