| MINDO/3研究胞嘧啶异构体间异构化反应——Ⅲ. N3-氢-4-氨基-2-羰基胞嘧啶与异4-氨基-2-羟基胞嘧啶异构化反应 |
| |
| 引用本文： | 洪三国,冯文林,傅孝愿.MINDO/3研究胞嘧啶异构体间异构化反应——Ⅲ. N3-氢-4-氨基-2-羰基胞嘧啶与异4-氨基-2-羟基胞嘧啶异构化反应[J].物理化学学报,1988,4(5):461-465. |
| |
| 作者姓名： | 洪三国 冯文林 傅孝愿 |
| |
| 作者单位： | Quantum Chemistry Laboratory; Dept. of Chem. Beijing Normal University |
| |
| 摘 要： | 本文采用MINDO/3方法研究N_3-氢-4-氨基-2-羰基胞嘧啶与异4-氨基-2-羟基胞嘧啶异构化反应途径。对所研究的分子体系运用能量梯度法, 给出了计算优化的几何构型。用Powell法优化了过渡态几何构型, 并给出了该异构化反应的IRC。计算表明, 前者比后者在能量上稳定4.9 kcal mol~(-1), 正反应与逆反应的活化势垒分别为43.4和38.5kcal_mol~(-1)。本文对几个胞嘧啶异构化反应的物理实质也作了总结, 试图揭示该类反应的一致性规律。
|
| 收稿时间： | 1986-12-23 |
| 修稿时间： | 1987-05-25 |
MINDO/3 STUDY OF THE TAUTOMERIC REACTIONS OF THE TAUTOMERS OF CYTOSINE Ⅲ. THE TAUTOMERIC REACTION OF N3-H-4-NH2-2-OXO-CYTOSINE AND 4-NH2-2-OH-ISOCYTOSINE |
| |
| Hong Sanguo,Feng Wenlin,Fu Xiaoyuan.MINDO/3 STUDY OF THE TAUTOMERIC REACTIONS OF THE TAUTOMERS OF CYTOSINE Ⅲ. THE TAUTOMERIC REACTION OF N3-H-4-NH2-2-OXO-CYTOSINE AND 4-NH2-2-OH-ISOCYTOSINE[J].Acta Physico-Chimica Sinica,1988,4(5):461-465. |
| |
| Authors: | Hong Sanguo Feng Wenlin Fu Xiaoyuan |
| |
| Institution: | Quantum Chemistry Laboratory; Dept. of Chem. Beijing Normal University |
| |
| Abstract: | The molecular structures of 4-NH_2-2-OH-isocytosine (for short, iso-lactim) and N_3-H-4-NH_2-2-OXO-cytosine (for short, iso-lactam) have been optimized by MINDO/3. Iso-lactam is more stable than iso-lactim by ΔE=4.9kcal mol~(-1).The geometric parameters of the transition state have been optimized by Powell's procedure which is contained in MINDO/3 program. The reaction pathway of the iso-lactam<=>iso-lactim has been studied by K. Fukui's IRC theory. The activation energies are 43.4 kcal mol~(-1) and 38.5 kcal mol~(-1) for the forward and backward reaction, respectively. An electron transfer scheme has been suggested to explain the nature of the tautomeric reactions of the tautomers of cytosine. |
| |
| Keywords: | |
|
| 点击此处可从《物理化学学报》浏览原始摘要信息 |
| 点击此处可从《物理化学学报》下载免费的PDF全文 |
