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has been cited by the following article:

• TITLE: 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

  AUTHORS: Kübra Sarikavak, Fatma Sevin

  KEYWORDS: Uranium, DO3A, Benzimidazole, DFT

  JOURNAL NAME: Computational Chemistry, Vol.5 No.4, October 16, 2017

  ABSTRACT: 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.