N-Hydroxyurea dimers: A matrix isolation and theoretical study |
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| Affiliation: | 1. Department of Physics, SCE⬝Shamoon College of Engineering, Beer-Sheva 84100, Israel;2. Department of Physics, Ben-Gurion University of the Negev, Beer-Sheva 84105, Israel;3. Department of Medicine, University of Virginia, Charlottesville, VA 22901, USA;4. Surgery B Department, Soroka University Medical Center, Faculty of Health Sciences, Ben-Gurion University, Beer-Sheva 84101, Israel;1. Department of Electrical and Electronic Engineering, School of Engineering, Chukyo University, Japan;2. A.M. Prokhorov General Physics Institute Russian Academy of Sciences, Vavilov str. 38, Moscow 119991, Russia;1. Department of Neurobiology, Institute of Pharmacology, Polish Academy of Sciences, Smętna 12, 31-343 Kraków, Poland;2. Faculty of Foundry Engineering, AGH University of Science and Technology, ul. Reymonta 23, 30-059 Kraków, Poland;3. Institute of Nuclear Physics, Polish Academy of Science, 31-342 Krakow, Poland;4. Faculty of Chemistry, Jagiellonian University, ul. Ingardena 3, 30-060 Kraków, Poland;5. Department of Chemistry, Hankuk University of Foreign Studies, Yongin, Kyunggi-Do, 449-791, South Korea;1. Dipartimento di Scienze Fisiche e Chimiche, Università dell’Aquila, Via Vetoio 2, 67100, Coppito, L’Aquila, Italy;2. Sorbonne Universities, UPMC, Laboratoire de Réactivité de Surface UMR CNRS 7197, Tour 43-53, 3rd floor, 4 Pl. Jussieu, 75005, Paris, France;3. Service de Bioénergétique, Biologie Structurale et Mécanismes (SB2SM) CEA, iBiTec-S, Biochimie Biophysique et Biologie Structurale (B3S), I2BC, UMR 9198, F-91191 Gif-sur-Yvette, France |
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| Abstract: | The dimerization of N-hydroxyurea (NH2CONHOH) has been investigated by FTIR matrix isolation spectroscopy and DFT(B3LYP)/6-311++G(2d,2p) calculations. The analysis of NH2CONHOH/Ar matrix spectra and comparison with theoretical ones reveal the formation of two types of dimers with a strong OH⋯O hydrogen bond. There is an additional weak interaction between the oxygen atom of the OH group of the proton donor molecule and the NH or NH2 group of the proton acceptor in both dimers, respectively. The identified structures correspond to local minima on the PES. The formation of the less stable structures not the most stable ones indicates that the creation of N-hydroxyurea dimers is related to the dipole-dipole interaction at the initial stage of the dimerization process, which favours generation of polar dimers. |
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| Keywords: | Polar dimers Dimerization Hydrogen bond Matrix isolation Computational methods |
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