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Marenich, A.V., Cramer, C.J. and Truhlar, D.G. (2009) Universal Solvation Model Based on Solute Electron Density and on Acontinuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions. The Journal of Physical Chemistry B, 113, 6378-6396. https://doi.org/10.1021/jp810292n

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.