A conformational analysis of 4,4'-bipyridinium dication |
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| Affiliation: | 1. Department of Cancer Biology, Dana-Farber Cancer Institute, Boston, MA 02215, USA;2. Department of Biological Chemistry and Molecular Pharmacology, Harvard Medical School, Boston, MA 02215, USA;3. Department of Pathology, Medicine and Cancer Center, Beth Israel Deaconess Medical Center, Harvard Medical School, Boston, MA 02215, USA;1. State Key Laboratory of Biochemical Engineering, Institute of Process Engineering, University of Chinese Academy of Sciences, Chinese Academy of Sciences, Beijing 100190, China;2. Department of Energy Engineering, College of Engineering, Hanyang University, Seoul 04763, Republic of Korea;3. Department of Chemistry and Materials, Tokyo Institute of Technology, 2-12-1-E4-5 Ookayama, Meguro-ku, Tokyo 152-8552, Japan;1. State Key Laboratory for Artificial Microstructure and Mesoscopic Physics, School of Physics, Frontiers Science Center for Nano-Optoelectronics & Collaborative Innovation Center of Quantum Matter, Peking University, Beijing 100871, China;2. Peking University Yangtze Delta Institute of Optoelectronics, Nantong, Jiangsu 226010, China;3. Shanghai Institute of Optics and Fine Mechanics, Chinese Academy of Sciences, Shanghai 201800, China;4. Department of Materials Science and Engineering, University of Toronto, Toronto, ON M5G 3E4, Canada;5. Frontiers Science Center for Flexible Electronics, Xi’an Institute of Flexible Electronics, (IFE) and Xi’an Institute of Biomedical Materials & Engineering, Northwestern Polytechnical University, Xi’an, Shaanxi 710072, China;6. Collaborative Innovation Center of Extreme Optics, Shanxi University, Taiyuan, Shanxi 030006, China;7. BTR New Material Group Co., Ltd., Shenzhen, Guangzhou 518107, China;1. Program of Materials Science and Engineering, University of California – San Diego, La Jolla, CA 92093, USA;2. Department of Structural Engineering, University of California – San Diego, La Jolla, CA 92093-0085, USA |
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| Abstract: | A conformational analysis of the 4,4'-bipyridinium dication has been investigated using the results from 10 ab initio STO-3G calculations in which the inter-ring bond length was optimized at each torsion angle. The most reliable calculation yields: a lowest energy conformer with an equilibrium torsional angle of 45.3° and inter-ring (Rc-c) bond length of 0.152 nm; a barrier height of 5.86 kJ mol−1. An examination of the fitted Fourier series indicates that half of the theoretical data points effectively reproduced the more extensive surface. Furthermore, a comparison of the calculations and fitted surfaces indicate that a rigid rotor is an excellent approximation for this molecule. |
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