SOLVENT AND SUBSTITUENT EFFECTS ON THE INTRAMOLECULAR AMIDE HYDROLYSIS OF N-METHYLMALEAMIC ACID
文献类型：期刊论文
| 作者 | Cai J ; Wu ZJ |
| 刊名 | journal of theoretical & computational chemistry
 |
| 出版日期 | 2009 |
| 卷号 | 8期号:6页码:1217-1226 |
| 关键词 | 2 CARBOXY-GROUPS AB-INITIO REACTION-MECHANISMS N-(O-CARBOXYBENZOYL)-L-AMINO ACID PHTHALAMIC ACID IMIDE FORMATION MALEAMIC ACIDS HARTREE-FOCK CATALYSIS DENSITY |
| ISSN号 | 0219-6336 |
| 通讯作者 | cai j |
| 中文摘要 | intramolecular amide hydrolysis of n-methylmaleamic acid is revisited at the b3lyp/6-311g(2df,p)//b3lyp/6-31g(d,p)+zvpe level, including solvent effects at the cpcm-b3lyp/6-311g(2df,p)//onsager-b3lyp/6-31g(d,p)+zpve level. the concerted reaction mechanism is energetically favorable over stepwise reaction mechanisms in both the gas phase and solution. the calculated reaction barriers are significantly lower in solution than in the gas phase. in addition, it is concluded that the substituents of the four n-methylmaleamic acid derivatives considered herein have a significant effect on the gas-phase reaction barriers but a smaller, or little, effect on the barriers in solution. |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000274425700010 |
| 公开日期 | 2010-06-18 |
| 源URL | [http://202.98.16.49/handle/322003/12963]  |
| 专题 | 长春应用化学研究所_长春应用化学研究所知识产出_期刊论文 |
| 推荐引用方式 GB/T 7714 | Cai J,Wu ZJ. SOLVENT AND SUBSTITUENT EFFECTS ON THE INTRAMOLECULAR AMIDE HYDROLYSIS OF N-METHYLMALEAMIC ACID[J]. journal of theoretical & computational chemistry,2009,8(6):1217-1226. |
| APA | Cai J,&Wu ZJ.(2009).SOLVENT AND SUBSTITUENT EFFECTS ON THE INTRAMOLECULAR AMIDE HYDROLYSIS OF N-METHYLMALEAMIC ACID.journal of theoretical & computational chemistry,8(6),1217-1226. |
| MLA | Cai J,et al."SOLVENT AND SUBSTITUENT EFFECTS ON THE INTRAMOLECULAR AMIDE HYDROLYSIS OF N-METHYLMALEAMIC ACID".journal of theoretical & computational chemistry 8.6(2009):1217-1226. |
入库方式： OAI收割
来源：长春应用化学研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。