期刊论文

Wang, XF;Nie, CM

英文

Applied Organometallic Chemistry

0268-2605

2023

37

8

10.1002/aoc.7168

This work was supported by the research projects funded the Chenzhou Technology Innovation Capability Development Programme (grant number 2021JCYJ03 and 2021JCYJ06), the Hunan Provincial Department of Education (21B0754), the key laboratories of the Biomedical Microbiology Group in universities in Hunan Province, the Hunan Province Pharmacy Application Characteristic Discipline (2018‐469), and the Xiangnan University Application Characteristic Discipline. We thank LetPub ( www.letpub.com ) for linguistic assistance and pre‐submission expert review.

本校为通讯机构

In this study, hydroxycalix[4]arene, hydroxycalix[5]arene, hydroxycalix[6]arene, and their complexes with uranyl and thorium ions were analyzed by density functional theory. The coordination ability of hydroxycalixarene ligands to uranyl and thorium ions could be analyzed by simulating the infrared and ultraviolet–visible spectra, the Wiberg bond energy levels, the energy gaps, and the binding energies. We found that various hydroxycalixarene complexes with uranyl or thorium ions had significant differences in their properties, as well as in t...