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yangchaotom金虫 (著名写手)
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[交流]
一小段文字，求中文翻译。也算交流吧（我自己翻译的总感觉不地道） 已有2人参与
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Computational Investigation of the Competition between the Concerted Diels–Alder Reaction and Formation of Diradicals in Reactions of Acrylonitrile with Nonpolar Dienes The energetics of the Diels–Alder cycloaddition reactions of several 1,3-dienes with acrylonitrile, and the energetics of formation of diradicals, were investigated with density functional theory (B3LYP and M06–2X) and compared to experimental data (Hall et al., J. Org. Chem.1993, 58, 7049–7058). For the reaction of 2,3-dimethyl-1,3-butadiene with acrylonitrile, the concerted reaction is favored over the diradical pathway by 2.5 kcal/mol using B3LYP/6-31G(d); experimentally, this reaction gives both cycloadduct and copolymer. The concerted cycloaddition of cyclopentadiene with acrylonitrile is preferred computationally over the stepwise pathway by 5.9 kcal/mol; experimentally, only the Diels–Alder adduct is formed. For the reactions of (E)-1,3-pentadiene and acrylonitrile, both cycloaddition and copolymerization were observed experimentally; these trends were mimicked by the computational results, which showed only a 1.2 kcal/mol preference for the concerted pathway. For the reactions of (Z)-1,3-pentadiene and acrylonitrile, the stepwise pathway is preferred by 3.9 kcal/mol, in agreement with previous experimental findings that only polymerization occurs. M06–2X is known to give more accurate activation and reaction energetics (Pieniazek, et al., Angew. Chem. Int.2008, 47, 7746–7749), but the energies of diradicals are too high. |
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yangchaotom
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Natalie C. James †, Joann M. Um †, Anne B. Padias ‡, H. K. Hall , Jr.‡, and K. N. Houk *† † Department of Chemistry and Biochemistry, University of California, Los Angeles, California 90095, United States ‡ Department of Chemistry and Biochemistry, University of Arizona, Tucson, Arizona 85721, United States J. Org. Chem., Article ASAP DOI: 10.1021/jo400900x Publication Date (Web): June 11, 2013 Copyright © 2013 American Chemical Society *E-mail: houk@chem.ucla.edu. 谁在学校帮我下载下全文吧，在家没数据库啊 |
2楼2013-06-24 22:33:53
zhtear99
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3楼2013-06-25 09:36:00
zhtear99
铁杆木虫 (著名写手)
- SFL-EPI: 1
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- 性别: MM
- 专业: 生物大分子结构与功能
4楼2013-06-25 09:37:26
5楼2013-07-04 10:44:15
