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    Please use this identifier to cite or link to this item: http://ir.lib.ncu.edu.tw/handle/987654321/52872


    Title: Barrierless Proton Transfer within Short Protonated Peptides in the Presence of Water Bridges. A Density Functional Theory Study
    Authors: Chen,PT;Wang,CC;Jiang,JC;Wang,HK;Hayashi,M
    Contributors: 物理學系
    Keywords: AB-INITIO;INDUCED DISSOCIATION;IR-SPECTRA;GAS-PHASE;MECHANISM;SPECTROSCOPY;GLYCINAMIDE;FORMAMIDE;CLUSTERS
    Date: 2011
    Issue Date: 2012-06-11 10:47:52 (UTC+8)
    Publisher: 國立中央大學
    Abstract: We have used density functional theory at the B3LYP/6-31++G(d,p) level of theory to investigate proton transfer in protonated N(2)-acetyl-N(1)-methylglycinamide and N-acetylglycyl-N(1)-methylglycinamide with multiwater assistance and to determine the structures and energies of the most important minima and transition states corresponding to the proton-transfer pathways. We propose mechanisms for proton transfer between adjacent and nonadjacent carbonyl oxygen atoms with water bridge assistance. The presence of a two-water bridge connected to the two carbonyl oxygen atoms provides a proton-transfer mechanism having such a low-barrier that the excess proton is almost freely mobile.
    Relation: JOURNAL OF PHYSICAL CHEMISTRY B
    Appears in Collections:[物理學系] 期刊論文

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