Structural and Spectral (IR, NMR and UV/Visible) Properties of Newly Designed Boronic Acid Derivatives Containing DO3A Sensitive to Uranyl Ion: A DFT and TD-DFT Study

作     者：Kübra Sarikavak Fatma Sevin 

作者机构：Chemistry Department Faculty of Science Hacettepe University Ankara Turkey 

出 版 物：《Computational Chemistry》 (计算化学（英文）)

年 卷 期：2017年第5卷第4期

页      面：145-158页

学科分类：07[理学] 0703[理学-化学] 

主　　题：Uranium DO3A Benzimidazole DFT 

摘      要：In this study, the structural, electronic and optical properties of DO3A-based boronic acid derivates with and without UO22+ ion are studied by density functional calculations with M062X/6 - 31 g + (d) method, in aqueous media. The quantum chemical properties such as EHOMO, ELUMO, the energy gap (ΔE), chemical potential (μ), hardness (η) are also performed. The theoretical essential UV-Vis. bands of DO3A-UO2(VI)-APB-o are at 392 and 687 nm. DO3A-UO2 (VI)-ABB-o structure has two main bands at 393 and 650 nm. In general, the bathochromic shift occurs and the HOMO-LUMO energy gap decreases to about 2 eV, by binding UO22+ ion in three different media. The notable shifts in NMR spectrums have been found on α-carbon of carbonyl group, ring carbons and amide protons. In IR-spectrums, the prominent peaks belong to BO-H and N-H of amide stretching vibrations of calculated structures.