期刊
CHEMICAL PHYSICS LETTERS
卷 316, 期 5-6, 页码 489-494出版社
ELSEVIER
DOI: 10.1016/S0009-2614(99)01322-6
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The reactions between formic acid (or glycine) and ammonia, without and with Mg2 +, Ni2 + and Cu2 + cations as catalysts, have been studied as model reactions for peptide bond formation using the Becke3LYP functional and 6-311 + G(d,p) basis set of DFT theory. Enthalpies and free energies for the stationary points of each reaction have been calculated to determine the thermodynamics of reactions investigated. A substantial decrease in reaction enthalpies and free energies was found for formic acid-ammonia and glycine-ammonia reactions catalysed by Mg2 +, Ni2 + and Cu2 + ions compared with those of the uncatalysed amide bond formation. The catalytic effect of the transition metal ions Ni2 + and Cu2 + is of similar strength and more pronounced than that of the Mg2 + cation, (C) 2000 Elsevier Science B.V, All rights reserved.
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