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Frisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Robb, M.A., Cheeseman, J.R., Scalmani, G., Barone, V., Mennucci, B., Petersson, G.A., Nakatsuji, H., Caricato, M., Li, X., Hratchian, H.P., Izmaylov, A.F., Bloino, J., Zheng, G., Sonnenberg, J.L., Hada, M., Ehara, M., Toyota, K., Fukuda, R., Hasegawa, J., Ishida, M., Nakajima, T., Honda, Y., Kitao, O., Nakai, H., Vreven, T., Montgomery, J.A., Peralta, J.E., Ogliaro, F., Bearpark, M., Heyd, J.J., Brothers, E., Kudin, K.N., Staroverov, V.N., Kobayashi, R., Normand, J., Raghavachari, K., Rendell, A., Burant, J.C., Iyengar, S.S., Tomasi, J., Cossi, M., Rega, N., Millam, J.M., Klene, M., Knox, J.E., Cross, J.B., Bakken, V., Adamo, C., Jaramillo, J., Gomperts, R., Stratmann, R.E., Yazyev, O., Austin, A.J., Cammi, R., Pomelli, C., Ochterski, J.W., Martin, R.L., Morokuma, K., Zakrzewski, V.G., Voth, G.A., Salvador, P., Dannenberg, J.J., Dapprich, S., Daniels, A.D., Farkas, O., Foresman, J.B., Ortiz, J.V., Cioslowski, J. and Fox, D.J. (2009) Gaussian 09, Revis. D.01.
has been cited by the following article:
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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.
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