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2 Polish Journal of Chemistry

2 2009

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The Linear Relation Between the Molar Rotation and the Helical Radius and Pitch

Zhou X. M., Hou R. Y., Fu H., Ma K. S., Zhou Z. Y., Zhang A. G.

Polish Journal of Chemistry

2009

Vol. 83, nr 4

641-649

Gas station ary conformers of lactic acid and its deriva tives (F, Cl, Br and CN replace OH) have been optimized at the B3LYP/6-311++G(2d,2p) level of density functional theory (DFT). We have found that the molar rotation and the parameters (the helical pitch s and helical radius r) have the direct proportions, in agreement with the formula [M]D = K{(r2s)/(4pi2r2 + s2)}. This provides theoretical predictions for profound study on the helical structure in the future.

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

Zhou X. M., Ma H. K., Zhang A. G., Ma K. S., Tang K., Zhou Z. Y.

Polish Journal of Chemistry

2009

Vol. 83, nr 4

555-564

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.