Polarized Raman spectra,thermodynamic functions and bidders to internal rotation of 2,3-dimethoxy toluene |
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| Affiliation: | 1. Key Laboratory of Hunan Province for Water Environment and Agriculture Product Safety, College of Chemistry and Chemical Engineering, Central South University, Changsha 410083, PR China;2. Shenzhen Research Institute of Central South University, Shenzhen 518057, PR China;3. College of Light Industry and Food Engineering, Guangxi University, Nanning 530004, PR China;1. State Key Laboratory of Integrated Optoelectronics, Key Laboratory of Advanced Gas Sensors, Jilin Province, College of Electronic Science and Engineering, Jilin University, 2699 Qianjin Street, Changchun, 130012, China;2. Department of Food Quality and Safety, College of Food Science and Engineering, Jilin University, Changchun 130062, People''s Republic of China;3. School of Mechanical and Materials Engineering, Washington State University, Pullman, WA 99164, United States;1. Instituto de Ciências Exatas e Naturais, Universidade Federal do Pará, CEP 66075-110 Belém, Pará, Brazil;2. Departamento de Física, Universidade Federal do Maranhão, CEP 65080-805 São Luis, MA, Brazil;3. Universidade Federal do Maranhão, CCSST, CEP 65900-410 Imperatriz, Maranhão, Brazil;4. Faculdade de Educação Ciências e Letras do Sertão Central, Universidade Estadual do Ceará, CEP 63900-000 Quixadá, Ceará, Brazil;5. Departamento de Física, Universidade Federal do Ceará, CEP 60455-760 Fortaleza, Ceará, Brazil;6. Departamento de Física, Universidade Regional do Cariri, CEP 63010-970 Crato, Ceará, Brazil;1. State Key Laboratory of Southwestern Chinese Medicine Resources, Pharmacy College, Chengdu University of Traditional Chinese Medicine, Chengdu 611137, China;2. School of Traditional Chinese Medicine, Capital Medical University, Beijing 100069, China;3. State Key Laboratory of Quality Research in Chinese Medicine, Institute of Chinese Medical Sciences, University of Macau, Macau 999078, China;4. Institute of Medicinal Plant Development, Chinese Academy of Medical Sciences and Peking Union Medical College, Beijing 100193, China |
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| Abstract: | Polarized Raman spectra of 2,3-dimethoxy toluene have been recorded in the region 50–4000 cm−1 and IR spectra in the region 200–4000 cm−1. All the 63 (40a′ + 23a″) normal modes of vibration have been assigned assuming a Cs point group. Consistent assignments for the internal modes of vibration of methyl (CH3) and methoxy (OCH3) groups have been proposed. In addition thermodynamic functions have been computed over the temperature range 100–1500 K on a MIGHTY II computer and barriers to internal rotations for the three methyl (CH3) tops and the two methoxy (OCH3) tops about their respective axes have been determined, using the assigned torsional frequencies and assumed structural parameter for the 2,3-dimethoxy toluene. The barrier heights have been found to be greater than 2.5 kcal mol−1 for all five tops. |
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