期刊论文

Wang, Xiaofeng(wangxf20161123@126.com)

英文

Applied Organometallic Chemistry

0268-2605

2022

36

10

e6818-

10.1002/aoc.6818

This work was supported by the research projects funded by Hunan Provincial Department of Education (21B0754), the Chenzhou Technology Innovation Capability Development Programme (grant number 2021JCYJ03 and 2021JCYJ06), 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.

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The molecular structural characteristics of the complexes formed by the substitution of the central atom of heme (iron, Fe) by mercury (Hg), cadmium (Cd), lead (Pb), chromium (Cr), or arsenic (As) were studied using density functional theory (DFT). The simulated infrared and ultraviolet–visible spectra, Wiberg bond levels, frontier molecular orbital energy levels, and the binding capacity of the heme ligand to the central atom were assessed for all complexes. The results showed that when Fe was replaced by Hg, Cd, Pb, Cr, or As, the resulting ...