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.