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Vibrational spectroscopy of 5-amino-3-methyl-4-isoxazolecarbohydrazide and its N-deuterated isotopologue
Institution:1. Department of Organic Chemistry, Faculty of Pharmacy, Wroc?aw Medical University, Borowska Street 211A, 50-556 Wroc?aw, Poland;2. Faculty of Chemistry, Wroc?aw University of Technology, Wybrze?e Wyspiańskiego 27, 50-370 Wroc?aw, Poland;1. LC2AME-URAC18, Faculté des Sciences, Université Mohammed Premier, B.P. 717, 60000, Oujda, Morocco;2. Laboratoire d''Ingénierie d’Electrochimie, Modélisation et d’Environnement (LIEME), Faculté des sciences/Université Sidi Mohammed Ben Abdellah, Fès, Morocco;1. School of Materials Science and Engineering, Central South University, Changsha 410083, China;2. State Key Laboratory of Powder Metallurgy, Central South University, Changsha 410083, China;3. The Third Xiangya Hospital, Central South University, Changsha 410083, China;1. SUBATECH, CNRS-IN2P3, Ecole des Mines de Nantes, Université de Nantes, 4 rue Alfred Kastler, BP 20722, 44307 Nantes cedex 03, France;2. LUNAM Université, Institut des Molécules et Matériaux du Mans, UMR CNRS 6283, Université du Maine, Avenue Olivier Messiaen, 72085 Le Mans Cedex 9, France;3. CEA, DEN, DANS/DPC/SEARS/LISL, F-91191 Gif-sur-Yvette, France;1. Çukurova University, Department of Chemistry, 01330 Adana, Turkey;2. Petkim Petrochemical Holding Inc., 12 35800 ?zmir, Turkey;1. Department of Physics, National Institute of Technology, Tiruchirappalli 620 015, India;2. Advanced Ceramics and Nanotechnology Laboratory, Department of Materials Engineering, University of Concepcion, Concepcion, Chile
Abstract:Both spectral and structural studies of 5-amino-3-methyl-4-isoxazolecarbohydrazide (HIX) were done and compared to calculated parameters using ab initio DFT methods. A detailed interpretation of the infrared and Raman spectra of title molecule is reported on the basis of the calculated potential energy distribution (PED). The conformational search for possible conformers and tautomers of title compound has been conducted and widely discussed. N-deuterated isotopologue of 5-amino-3-methyl-4-isoxazolecarbohydrazide (HIXD) was synthesized to eliminate disturbing frequencies in carbonyl region of IR and Raman. Besides, N-deutaration enabled the unambiguous assignment some bands to specific vibrations. Moreover, the stability of the 5-amino-3-methyl-4-isoxazolecarbohydrazide arising from hyper conjugative interactions has been studied using natural bond orbital (NBO) analysis.
Keywords:IR-Raman spectra analysis  DFT calculations  Natural resonance theory  Potential energy distribution  NBO analysis
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