Spectroscopic studies of the 1:1 adduct of N-methylmorpholinium-acetate with hydrobromic acid in the crystalline and gaseous state |
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| Institution: | 1. Key Laboratory for Microstructural Control of Metallic Materials of Jiangxi Province, School of Materials Science and Engineering, Nanchang Hangkong University, Nanchang 330063, China;2. Key Laboratory of Jiangxi Province for Persistent Pollutants Control and Resources Recycle, Nanchang Hangkong University, Nanchang 330063, China;3. Key Laboratory of Poyang Lake Environment and Resource Utilization, Ministry of Education, School of Resources Environmental & Chemical Engineering, Nanchang University, Nanchang 330031, China;1. Jiangsu Key Laboratory for Science and Applications of Molecular Ferroelectrics, Southeast University, Nanjing 211189, China;2. Institute for Science and Applications of Molecular Ferroelectrics, Department of Chemistry, Zhejiang Normal University, Jinhua 321004, China;1. Luminescence Laboratory, Department of Physics, Indian Institute of Technology ISM, Dhanbad, India;2. Solid State Physics Laboratory, Department of Physics, Indian Institute of Technology ISM, Dhanbad, India;1. Collaborative Innovation Center of Chemistry for Energy Materials, State Key Laboratory of Physical Chemistry of Solid Surfaces and Department of Chemistry, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen, Fujian 361005, P.R. China;1. Institute of Pharmaceutical Sciences, Pharmaceutical Chemistry, University of Graz, Schubertstrasse 1, Graz, 8010, Austria;2. Institute of Chemical Technology of Organic Materials (ICTM), Graz University of Technology, Stremayrgasse 26/1, Graz, 8010, Austria |
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| Abstract: | The 1:1 complex of N-methylmorpholinium-acetate, MMB, with hydrobromic acid (1) has been investigated by single-crystal X-ray analysis, infrared spectroscopy and theoretical calculations. The proton-transfer complex has been observed in the crystalline state, with the COO H?Br hydrogen bond with the O?Br distance of 3.107(2) Å. In the structure optimized at the B3LYP/6-311++G(d,p) levels of theory the proton is closer to the bromide anion, with the BrH?OOC distance of 3.069 Å. The potential energy distributions (PED) have been used for the assignments of IR bands. The experimental and theoretical infrared spectra have been discussed. |
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| Keywords: | IR spectra: B3LYP calculations Hydrogen bonds |
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