Theoretical IR,Raman and NMR spectra of 1,2- and 1,3-dimethylenecyclobutane |
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| Institution: | 1. Industrial Chemistry Research Institute, 8 Rydygiera Street, 01-793 Warsaw, Poland;2. Drug Institute, 30-34 Chełmska Street, 00-725 Warsaw, Poland;1. School of Biological Science and Biotechnology, Minnan Normal University, 36 Xianqianzhi Street, Zhangzhou 363000, Fujian, People’s Republic of China;2. College of Food and Biological Engineering, Jimei University, 43 Yindou Road, Xiamen 361021, Fujian, People’s Republic of China;3. Key Laboratory of Agro-products Processing Technology at Jilin Provincial Universities, Changchun University, 6543 Weixing Road, Changchun 130022, Jilin, People’s Republic of China;1. Department of Chemistry, Faculty of Science, University of Kurdistan, Sanandaj, Iran;2. Department of Chemistry, Faculty of Science, Malayer University, Malayer, Iran;3. Pharmaceutical Sciences Research Center, Health Institute, School of Pharmacy, Kermanshah University of Medical Sciences, Kermanshah, Iran;4. Department of Chemistry, Payame Noor University, P. O. BOX 19395-4697, Tehran, Iran;5. Dipartimento di Chimica, University of Torino Via P. Giuria 7, 10125 Torino, Italy;6. Interdepartmental Centre for Crystallography, University of Torino, Italy;1. Institute of Physics, Polish Academy of Sciences, Aleja Lotnikow 32/46, PL-02668 Warsaw, Poland;2. Faculty of Chemistry, Maria Curie-Skłodowska University, Plac Marii Curie-Skłodowskiej 2, PL-20031 Lublin, Poland;3. Institute of Physics, Maria Curie-Skłodowska University, Plac Marii Curie-Skłodowskiej 1, PL-20031 Lublin, Poland;4. Medical University of Warsaw, Chair and Department of Biochemistry, Banacha 1, PL-02097 Warsaw, Poland |
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| Abstract: | Equilibrium geometries, rotational constants, harmonic vibrational frequencies, infrared intensities, Raman activities, and 1H and 13C NMR spectra were calculated for 1,2-dimethylenecyclobutane and its less stable isomer 1,3-dimethylenecyclobutane by using MP2, DFT (B3PW91), and RHF theoretical methods involving the 6-311++G7 basis set.The properties calculated theoretically have been compared with the experimental values. The internal coordinates defined for both isomers were used in the potential energy distribution (PED) analysis. The theoretical vibrational and NMR spectra form the basis to differentiate particular compounds in reaction mixture. |
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