期刊
CHEMPHYSCHEM
卷 12, 期 11, 页码 2160-2168出版社
WILEY-BLACKWELL
DOI: 10.1002/cphc.201100047
关键词
density functional calculations; dipeptide; glycine; reaction mechanisms; zeolites
资金
- National Science and Technology Development Agency
- Crown Property Bureau under the management of the National Science and Technology Development Agency
- National Nanotechnology Center
- Kasetsart University Research and Development Institute (KURDI)
- Thailand Research Fund (TRF)
- Commission on Higher Education, Ministry of Education
- National Center of Excellence for Petroleum, Petrochemical and Advanced Materials (NCE-PPAM)
- Graduate School Kasetsart University
- RFBR-FWF [09-03-91001-a, I200-N19]
The catalysis of peptide bond formation between two glycine molecules on H-FAU zeolite was computationally studied by the M08-HX density functional. Two reaction pathways, the concerted and the stepwise mechanism, starting from three differently adsorbed reactants, amino-bound, carboxyl-bound, and hydroxyl-bound, are studied. Adsorption energies, activation energies, and reaction energies, as well as the corresponding intrinsic rate constants were calculated. A comparison of the computed energetics of the various reaction paths for glycine indicates that the catalyzed reaction proceeds preferentially via the concerted reaction mechanism of the hydroxyl-bound configuration. This involves an eight-membered ring of the transition structure instead of the four-membered ring of the others. The step from the amino-bound configuration to glycylglycine is the rate-determining step of the concerted mechanism. It has an estimated activation energy of 51.2 kcal mol(-1). Although the catalytic reaction can also occur via the stepwise reaction mechanism, this path is not favored.
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