| Theoretical investigation of the decomposition of monofluoromethanol |
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| 引用本文： | 侯华,郭敬忠,刘传朴,顾月姝. Theoretical investigation of the decomposition of monofluoromethanol[J]. 中国化学, 1998, 16(3): 213-218. DOI: 10.1002/cjoc.19980160304 |
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| 作者姓名： | 侯华 郭敬忠 刘传朴 顾月姝 |
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| 作者单位： | Department of Chemistry，Shandong University，Jinan，Shandong 250100，China，Department of Chemistry，Shandong University，Jinan，Shandong 250100，China，Department of Chemistry，Shandong University，Jinan，Shandong 250100，China，Department of Chemistry，Shandong University，Jinan，Shandong 250100，China |
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| 基金项目： | Project supported by the National Natural Science Foundation of China and the Crossing Century Talent Foundation of Shangdong University. |
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| 摘 要： | Ab initio calculations have been used to study the decomposition pathways of monofluo-roinethanol. Equilibrium geometries and transition state structures were optimized at the HF/6-31G(d) and MP2/6-31G(d) levels. Single point energies were obtained at different levels of theory. The most favorable reaction to dissociation is the 1,2-HF elimination which is consistent with the experimental results.
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Theoretical investigation of the decomposition of monofluoromethanol |
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| HOU,Hua GUO,Jing-ZhongLIU,Chuan-Pu GU,Yue-Shu. Theoretical investigation of the decomposition of monofluoromethanol[J]. Chinese Journal of Chemistry, 1998, 16(3): 213-218. DOI: 10.1002/cjoc.19980160304 |
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| Authors: | HOU Hua GUO Jing-ZhongLIU Chuan-Pu GU Yue-Shu |
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| Affiliation: | HOU,Hua GUO,Jing-ZhongLIU,Chuan-Pu GU,Yue-ShuDepartment of Chemistry,Shandong University,Jinan,Shandong 250100,China |
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| Abstract: | Ab initio calculations have been used to study the decomposition pathways of monofluo-roinethanol. Equilibrium geometries and transition state structures were optimized at the HF/6-31G(d) and MP2/6-31G(d) levels. Single point energies were obtained at different levels of theory. The most favorable reaction to dissociation is the 1,2-HF elimination which is consistent with the experimental results. |
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| Keywords: | Ab initio decomposition reaction mechanism |
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