Year: 2023
Type: article
Abstract: -COOH, whereas in Zr-DOTA, DOTA tends to oxidize by the addition of the OH group in its structure. In addition, the degradation of the ligand, when involved in a Zr complex, is significantly less than when the ligand is free in solution, indicating that the metal protects the ligand from degradation. DFT calculations were performed to supplement the experimental data and give an improved understanding of the behaviour of DOTA and Zr-DOTA solutions after irradiation: the increase in stability upon complexation is attributed to the strengthening of the bonds in the presence of metal cations, which become less vulnerable to radical attack. Bond dissociation energies and Fukui indices are shown to be useful descriptors to estimate the most vulnerable sites of the ligand and to predict the protective effect of the complexation.
Source: Dalton Transactions
DOI: 10.1039/d3dt00977g
Language: English
Subfield: Radiology, Nuclear Medicine and Imaging
Field: Medicine
Domain: Health Sciences
Open Access status: hybrid
OpenAlex ID: W4382776090