Conformational Effect on CNDO Force Field of Furan-2-Aldehyde |
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| Institution: | 1. Department of Organic Chemistry, Slovak Technical University, CS-81237, Bratislava Czechoslovakia;2. Department of Physical Chemistry, Technical University Budapest, 1521 Budapest Hungary;3. Department of General Inorganic Chemistry, Eötvös L. University 1088 Budapest Hungary;4. Central Research Institute for Chemistry, Hungarian Academy of Sciences, 1525 Budapest Hungary;1. São Paulo State University (UNESP), Campus of Itapeva, Itapeva, 18409-010 SP, Brazil;2. Applied Physics Department, State University of Campinas (UNICAMP), Campinas, 13083-859 SP, Brazil;3. Center for Computational Engineering and Sciences (CCES), University of Campinas (UNICAMP), Campinas, 13083-859 SP, Brazil;4. Department of Material Science and NanoEngineering, Rice University, Houston, TX 77005, United States;1. Key Laboratory of Advanced Energy Materials Chemistry (Ministry of Education), Engineering Research Center on High-Efficiency Energy Storage (Ministry of Education), Renewable Energy Conversion and Storage Center, College of Chemistry, Nankai University, Tianjin 300071, China;2. Integrated Circuits and Smart System Lab. (Shenzhen), Renewable Energy Conversion and Storage Center, Tianjin Key Laboratory of Photo-Electronic Thin Film Device and Technology, College of Electronic Information and Optical Engineering, Nankai University, Tianjin 300071, China;1. Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Anadolu University, 26470 Eskişehir, Turkey;2. Central Research Laboratory (MERLAB), Faculty of Pharmacy, Anadolu University, 26470 Eskişehir, Turkey;3. Department of Pharmaceutical Toxicology, Faculty of Pharmacy, Anadolu University, 26470 Eskişehir, Turkey;4. Division of Computer Aided Drug Design, Department of Pharmaceutical Chemistry, R. C. Patel Institute of Pharmaceutical Education and Research, Shirpur 425405, Maharashtra, India;1. Shanghai Key Laboratory of Green Chemistry and Chemical Processes, School of Chemistry and Molecular Engineering, East China Normal University, Shanghai 200062, PR China;2. State Key Laboratory of High Performance Ceramics and Superfine Microstructures, Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai 200050, PR China;3. Sinopec Research Institute of Petroleum Processing, Beijing 100083, PR China;4. Institute of Eco-Chongming, Shanghai 202162, PR China;1. Low-Carbon Conversion Science and Engineering Center, Shanghai Advanced Research Institute, Chinese Academy of Sciences, Shanghai 201210, PR China;2. University of the Chinese Academy of Sciences, Beijing 100049, PR China;3. School of Physical Science and Technology, ShanghaiTech University, Shanghai 201203, PR China |
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| Abstract: | The complete sets of force constants for both O, O-cis and O,O-trans furand-2-aldehyde conformers were calculated using the CNDO force method. The force constants were corrected by ten empirical scaling factors. The calculated and observed frequencies agree well in most cases. Comparing the force constants of the two conformers, the largest deviations can be found in the interaction terms belonging to the aldehyde group. |
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