Alkali (Alkali Earth) Metal Ions with 2-(3 '-Hydroxy-2 '-pyridyl)benzoxazole Cation-pi Complexes and Its Intramolecular Proton Transfer Process: A Theoretical Investigation

作者：Yi Pinggui^*; Liu Zhengjun; Wang Zhaoxu; Hou Bo; Yu Xianyong; Li Xiaofang

来源：Acta Chimica Sinica, 2012, 70(12): 1347-1354.

DOI：10.6023/A1111211

• density function theory (DFT)
• cation-pi interaction
• intramolecular proton transfer
• natural bond orbital (NBO)
• atoms in molecules (AIM)

The structures of 2-(3'-hydroxy-2'-pyridyl)benzoxazole (HPyBO) with alkali (or alkaline earth) metal ions (Li+, Na+, K+, Be2+, Mg2+ and Ca2+) were fully optimized at the 6-311 + + G(d,p) level by using B3LYP density functional theory and the binding energies were calculated at the same level. The result shows that the cation-pi interaction between alkali (or alkalne earth) mental ions and HpyBO complexes are very strong, some of the interactions are even comparable to chemical bonding. The relative energies show that cation-pi interaction can change the energy barrier of intramolecular proton transfer. When considering the solvent effect of water, the relative energies of isomers and the energy barrier of intramolecular proton transfer are changed to some extent. In addition, the properties at the BCPs (bond critica points) of intramolecular hydrogen bond in the complexes are also discussed.

• 出版日期2012-6-28
• 单位湖南科技大学