In this study, the structural, electronic and optical properties of DO3A-based boronic acid derivates with and without UO22+ ion are studied by density functio'/> 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
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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

机译：新设计的硼酸衍生物的结构和光谱（IR，NMR和UV /可见）特性含有对铀酰离子敏感的DO3a：DFT和TD-DFT研究

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style="text-align:justify;"> 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.
机译：style =“text-align：证明;”>在本研究中，基于3a的硼酸的结构，电子和光学性能衍生物，无UO 2 2 + homo ，E lumo ，能隙（Δe），化学电位（μ），硬度（η）也进行了。理论必需的紫外线。 Do3a-uo 2 （vi）-apb-o的频段为392和687 nm。 DO3A-UO 2 （vi）-abb-o结构有两个主带，393和650 nm。通常，通过在三种不同培养基中结合UO 2 离子，发生碱性偏移并且使HOMO-LUMO能量间隙降低至约2eV。已经发现NMR谱中的显着变化在羰基，环碳和酰胺质子的α-碳上。在IR-Spectrums中，突出的峰值属于计算结构的酰胺拉伸振动的BO-H和N-H.

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