The Influence of Waterin Different Sites on Multi-Channel Reactions of the Proton Transfer of Serinamide

• Autorzy: Zhou X. M. , Ma H. K. , Zhang A. G. , Ma K. S. , Tang K. , Zhou Z. Y.
• Języki publikacji: EN

Abstrakty

EN

The multi-channel reactions of proton transfer of water-bridged serinamide have been investigated em ploy ing the B3LYP/6-311++G** level of thetheory. The reactants, transition states and products of four channels have been optimized. Further more, the validity of these transition states has been validated by the internal reaction coordinate (IRC). The activation energies, standard enthalpy and free energy change have also been calculated. From the free energy changes we conclude that the water molecule serving as a bridge facilitates the proton transferreaction.

Słowa kluczowe

EN

density functional theory; proton transfer; serinamide

• Wydawca: Polskie Towarzystwo Chemiczne
• Czasopismo: Polish Journal of Chemistry
• Rocznik: 2009
• Tom: Vol. 83, nr 4
• Strony: 555--564
• Opis fizyczny: Bibliogr. 16 poz., rys.

Twórcy

autor

Zhou X. M.

autor

Ma H. K.

autor

Zhang A. G.

autor

Ma K. S.

autor

Tang K.

autor

Zhou Z. Y.

• College of Chemistry & Chemical Engineering, China University of Petroleum, Shandong, Dong-ing, 257061, People’s Republic of China,

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