Abstract
DFT at the level of B3LYP/6-31++g** was employed to theoretically investigate the intramolecular proton transfer through water bridge chain from carbonyl to amino in glycine cluster, which results in the transformation of neutral glycine hydrate (nW-GN) into zwitterion (nW-GZ). The number of water molecules plays an important role in the proton transfer through water bridge chain. When the number of water molecules in water bridge chain is less than 5, the proton transfer through water bridge chain will complete cooperatively in one step, otherwise the proton transfer will complete in two steps via an intermediate. With the increase of water molecule chain increasing the stability of nW-GZ increases faster than that of nW-GN, the tendency of the transformation of nW-GN into nW-GZ increases, and the damage on the covalent bonded to the transferring proton increases. The increase of water molecule chain is not in favor of the proton transfer dynamically, but is in favor of proton transfer thermally.
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Meng, X., Zhao, H., Ju, X. (2010). Theoretical Studies on the Proton Transfer through Water Bridges in Hydrated Glycine Cluster. In: Zhu, R., Zhang, Y., Liu, B., Liu, C. (eds) Information Computing and Applications. ICICA 2010. Communications in Computer and Information Science, vol 106. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-16339-5_38
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DOI: https://doi.org/10.1007/978-3-642-16339-5_38
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