The microwave spectrum and structure of 1,1,1,3,3,3-hexafluoropropane,freon R236fa |
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| Affiliation: | 1. Department of Chemistry, Maris Stella College, Vijayawada, Andhra Pradesh, India;2. Department of Physics, Maris Stella College, Vijayawada, Andhra Pradesh, India;3. Department of Chemistry, Andhra Loyola College, Vijayawada, Andhra Pradesh, India;4. Department of Chemistry, NRI Institute of Technology, Pothavarappadu, Andhra Pradesh, India;5. Department of Chemistry, Velagapudi Ramakrishna Siddhartha Engineering College, Vijayawada, India;1. College of Food Science and Engineering, Qingdao Agricultural University, Qingdao, Shandong Province 266109, China;2. Key Laboratory of Interfacial Reaction & Sensing Analysis in Universities of Shandong, School of Chemistry and Chemical Engineering, University of Jinan, Jinan 250022, China;3. Jimo Comprehensive Inspection and Testing Center, Qingdao, Shandong Province 266109, China;1. Key Laboratory of Innate Immune Biology of Fujian Province, Biomedical Research Center of South China, College of Life Sciences, Fujian Normal University, 1 Keji Road, Fuzhou 350117, PR China;2. Key Laboratory of Coal to Ethylene Glycol and Its Related Technology, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, 155 Yangqiao Road West, Fuzhou 350002, PR China;3. The Public Service Platform for Industrialization Development Technology of Marine Biological Medicine and Product of State Oceanic Administration, Center of Engineering Technology Research for Microalgae Germplasm Improvement of Fujian, Southern Institute of Oceanography, Fujian Normal University, Fuzhou 350117, PR China;1. Área Farmacognosia, Facultad de Ciencias Bioquímicas y Farmacéuticas, Universidad Nacional de Rosario, Suipacha 531, 2000 Rosario, Argentina;2. Área Estadística, Facultad de Ciencias Bioquímicas y Farmacéuticas, Universidad Nacional de Rosario, Suipacha 531, 2000 Rosario, Argentina;3. Instituto de Biotecnología, Facultad de Ingeniería, Universidad Nacional de San Juan, Av. Libertador General San Martín 1109 (O), 5400 San Juan, Argentina |
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| Abstract: | The microwave spectra of three isotopic species of 1,1,1,3,3,3-hexafluoropropane (R236fa) (CF3CH2CF3, 13CF3CH2CF3 and CF313CH2CF3) were observed in the region from 4.5 to 18 GHz using a molecular beam Fourier transform microwave spectrometer (MB-FTMW). The rotational and centrifugal distortion constants were determined. The rs (C–C) bond length and bond angle (C–C–C) of the molecule were determined to be 1.56(5) and 109(3) Å, respectively. The ab initio calculation of R236fa was executed at the MP2/6-31G(d,p) level. Comparison of the bond length and bond angle of R236fa with those in the other fluoropropanes revealed trends for the C–C bond length and CCC angle, depending on the number of fluorine atoms attached to the central carbon. A similar idea had been noted by Mack et al. from the electron diffraction studies of fluoropropanes. |
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