Bond lengths in conjugated polyenes |
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| Affiliation: | 1. Zhejiang Key Lab of Magnetic Materials, China Jiliang University, Hangzhou 310018, PR China;2. Powder & Ceramic Division, Korea Institute of Materials Science, Changwon, Gyeongnam 51508, Republic of Korea;1. Department of Materials Engineering, Tarbiat Modares University, Tehran, Iran;2. Non-metallic Materials Group, Niroo Research Institute, Tehran, Iran;3. Department of Clinical Medicine, Aarhus University, Denmark;4. Instituto de Cerámica y Vidrio, CSIC, Madrid, Spain;1. Institute of Inorganic Chemistry of the Academy of Sciences of the Czech Republic, v.v.i., 250 68, Husinec-Řež 1001, Czech Republic;2. Faculty of Mathematics and Physics, Charles University in Prague, Ke Karlovu 5, 121 16 Praha 2, Czech Republic;3. Institute of Scientific Instruments, Academy of Sciences of the Czech Republic, v.v.i., Královopolská 147, 612 64 Brno, Czech Republic;1. Wuhan National Laboratory for Optoelectronics, Huazhong University of Science and Technology, Wuhan 430074, People’s Republic of China;2. State Key Laboratory of Silicate Materials for Architectures, Wuhan University of Technology, Wuhan 430070, People’s Republic of China;3. Department of Materials Engineering, Monash University, Melbourne, Victoria 3800, Australia;1. ARC Centre of Excellence for Electromaterials Science, Research School of Chemistry, Australian National University, Canberra, Australian Capital Territory 2601, Australia;2. The School of Chemistry, The University of Sydney, Sydney, New South Wales 2006, Australia;3. Graduate School of Engineering, Nagasaki University, Bunkyo 1-14, Nagasaki-shi, Nagasaki 852-8521, Japan;4. School of Molecular Sciences, The University of Western Australia, Perth, Western Australia 6009, Australia |
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| Abstract: | Some conjugated polyenes have been examined using the valence-bond approximation including σ-bond compressional energy.The appropriate exchange and coulomb integrals were obtained as functions of bond length, using spectroscopic and thermal data for benzene and ethylene.These semi-empirical functions were then used in investigating linear cyclic polyenes.It was found that the bond lengths predicted for butadiene were in excellent agreement with experiment and that there should be appreciable bond alternation in longer chains. Similarly for n > 3, it was found that bonds should alternate in the cyclic polyenes C2nH2n and that the degree of bond alternation tends to increase with n.This agrees qualitatively with the recent application of simple molecular-orbital theory (including σ-bond compression) to long chain and large cyclic polyenes. |
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