| CPCM溶剂模型对乳清酸异构化反应的影响 |
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| 引用本文： | 程学礼,赵燕云. CPCM溶剂模型对乳清酸异构化反应的影响[J]. 泰山学院学报, 2012, 0(3): 99-102 |
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| 作者姓名： | 程学礼 赵燕云 |
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| 作者单位： | 泰山学院化学化工学院,山东泰安,271021 |
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| 摘 要： | 本文研究了CPCM溶剂模型对乳清酸异构体相对能量和氢转移过程能垒的影响.计算结果表明,默认的UA0定义原子半径不能估计氢转移过渡态的能量,而采用UAKS半径可得到合理的结果.
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| 关 键 词： | 乳清酸 CPCM溶剂模型 B3LYP |
Influence of CPCM Solvation Model on the Isomerization Reactions of Orotic Acid |
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| CHENG Xue-li,ZHAO Yan-yun. Influence of CPCM Solvation Model on the Isomerization Reactions of Orotic Acid[J]. Journal of Taishan University, 2012, 0(3): 99-102 |
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| Authors: | CHENG Xue-li ZHAO Yan-yun |
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| Affiliation: | CHENG Xue - li, ZHAO Yan- yun (School of Chemistry and Chemical Engineering, Taishan University, Taikn, 271021, China) |
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| Abstract: | In the present work, we investigate the influence of the CPCM solvation model on the relative energies and the energy barriers of hydrogen - transfer process involving the isomers of orotic acid. Our computational results prove that the default UAO atomic radius can not be employed to estimate the energies of the H -shift transition states, but reasonable results can be obtained using the UAKS radius. |
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| Keywords: | orotic acid CPCM solvation model B3LYP |
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