Theoretical study of the binding of lupinine-1,2,3-triazole derivatives to the Cd2+ ion
Kopbalina K. Ibrayev N.K. Pankin D. Smirnov M. Nurmaganbetov Z.S. Turdybekov D.
15 February 2026Elsevier B.V.
Materials Letters
2026#405
Rapid development of industry and technological processes associated with the use of heavy metals makes it important to control their content in different environments. The Cd2+ cations have a pronounced toxic effect. Therefore an important task is to improve the methods for their detection and develop new materials for appropriate sensors. In this regard, in this paper, the possibility of binding lupinine-1,2,3-triazole derivatives to the Cd2+ ion was theoretically investigated using several recently synthesized lupininyl derivatives with 1,2,3-triazole ring as an example. Using the Density Functional Theory (DFT) method, the geometries of molecules in their most stable states were studied and the electron absorption spectra were modeled in the practically important range of 200–500 nm. The paper discusses the geometries of the resulting complexes and the energies of electron transitions in optical absorption. Moreover, a conclusion is made about the sensor molecular structure which may be more promising in practice.
1,2,3-triazole , Cadmium ion , DFT , Lupinine , UV–vis absorbance
Text of the article Перейти на текст статьи
Department of Physics and Nanotechnology, Buketov Karaganda University, Karaganda, 100024, Kazakhstan
Institute of Molecular Nanophotonics, Buketov Karaganda University, Karaganda, 100024, Kazakhstan
Center for Optical and Laser Materials Research, St. Petersburg State University, St. Petersburg, 198504, Russian Federation
Faculty of Physics, St. Petersburg State University, St. Petersburg, 199034, Russian Federation
Laboratory of Synthesis of Biologically Active Substances, Institute of Organic Synthesis and Coal Chemistry, Karaganda, 100008, Kazakhstan
School of Pharmacy, Karaganda Medical University, Karaganda, 100008, Kazakhstan
Department of Physics, Abylkas Saginov Karaganda Technical University, Karaganda, 100027, Kazakhstan
Department of Physics and Nanotechnology
Institute of Molecular Nanophotonics
Center for Optical and Laser Materials Research
Faculty of Physics
Laboratory of Synthesis of Biologically Active Substances
School of Pharmacy
Department of Physics
10 лет помогаем публиковать статьи Международный издатель
Книга Публикация научной статьи Волощук 2026 Book Publication of a scientific article 2026