期刊
JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY
卷 8, 期 6, 页码 1217-1226出版社
WORLD SCIENTIFIC PUBL CO PTE LTD
DOI: 10.1142/S0219633609005374
关键词
N-methylmaleamic acid; amide hydrolysis; density functional method (DFT); reaction mechanism
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.
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