Investigation of N-(2-oxo-2H-chromen-3-carbonyl)cytisine’s Crystal Structure and Optical Properties
Kishkentayeva A. Kopbalina K. Shaimerdenova Z. Shults E. Gatilov Y. Pankin D. Smirnov M. Povolotckaia A. Turdybekov D. Mazhenov N.
July 2025Multidisciplinary Digital Publishing Institute (MDPI)
Materials
2025#18Issue 13
Coumarin and cytisine and their derivatives have significant biological activity. In addition, the electronic properties of coumarin derivatives are very sensitive to the molecular environment, which allows for their use as sensors for bioluminescent imaging. Due to the fact that cytisine exhibits high activity in binding to nicotinic acetylcholine receptors, a compound combining parts of cytisine and coumarin may have a broader spectrum of biological activity and also act as a photoactive element for promising use in optoelectronic devices. This article reports the synthesis of a crystalline cytisine–coumarin complex (IUPAC: N-(2-oxo-2H-chromene-3-carbonyl)cytisine), along with the results of both theoretical and experimental investigations of its structural and electronic properties. The structure of this new compound was established on the basis of X-ray diffraction and Fourier transform infrared spectroscopy data and was confirmed through density functional theory calculations using periodic crystal and single-molecule approaches. Interpretations of the IR absorption peaks and the atomic patterns of the vibrational modes are given. The electronic band structure and the contributions of individual atoms to the electronic density of states are analyzed. The structural and optical properties considered may be useful for quality control of the compound and for studying similar matrices.
coumarin , crystal , cytisine , DFT calculations , electronic band structure , FTIR , phonons , vibrational modes , XRD
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School of Pharmacy, Karaganda Medical University, Karaganda, 100012, Kazakhstan
Department of Physics and Nanotechnology, Buketov Karaganda University, Universitetskaya 28, Karaganda, 100024, Kazakhstan
N.N. Vorozhtsov Novosibirsk Institute of Organic Chemistry, Siberian Branch of the Russian Academy of Sciences, Novosibirsk, 630090, Russian Federation
Center for Optical and Laser Materials Research, St. Petersburg State University, Ulianovskaya 5, St. Petersburg, 198504, Russian Federation
Faculty of Physics, St. Petersburg State University, Universitetskaya Nab. 7/9, St. Petersburg, 199034, Russian Federation
Department of Physics, Abylkas Saginov Karaganda Technical University, Nazarbayev 56, Karaganda, 100027, Kazakhstan
School of Pharmacy
Department of Physics and Nanotechnology
N.N. Vorozhtsov Novosibirsk Institute of Organic Chemistry
Center for Optical and Laser Materials Research
Faculty of Physics
Department of Physics
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