| 乙烯醇钠的从头算研究(英文) |
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| 引用本文： | 王义贵,孙昌俊,李红梅,邓从豪. 乙烯醇钠的从头算研究(英文)[J]. 分子科学学报, 1999, 0(2) |
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| 作者姓名： | 王义贵 孙昌俊 李红梅 邓从豪 |
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| 作者单位： | 山东大学理论化学研究室 |
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| 摘 要： | 在ＲＨＦ／３－２１Ｇ和ＲＨＦ／６－３１＋Ｇ水平上优化了乙烯醇钠的的平衡构型及过渡态，比较了不同构型的稳定性。在ＲＨＦ／６－３１＋Ｇ水平上探讨了气相中由乙醛和氢氧化钠生成乙烯醇钠的机理。并在ＭＰ２（ｆｕｌ）／６－３１＋Ｇ／／ＭＰ２（ｆｕｌ）／６－３１＋Ｇ水平下计算了反应热
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| 关 键 词： | 乙烯醇钠；反应机理；从头算 |
An Ab Initio Study on Sodium Ethenolate |
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| Wang YiguiSun ChangjunLi Hongmei Deng Conghao. An Ab Initio Study on Sodium Ethenolate[J]. Journal of Molecular Science, 1999, 0(2) |
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| Authors: | Wang YiguiSun ChangjunLi Hongmei Deng Conghao |
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| Abstract: | The possible structures and transition states of sodium ethenolate are optimized at both RHF/3-21G and RHF/6-31+G* levels of theory. Their stability is compared. The mechanism of producing sodium ethenolate in gas phase from acetaldehyde and NaOH is investigated at RHF/3-21G level of theory. The reaction heat up to MP2(full)/6-31+G*//MP2(full)/6-31+G* level is also evaluated. |
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| Keywords: | sodium ethenolate reaction mechanism ab initio calculations |
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