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1 Polish Journal of Chemistry

1 2007

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The Diversification of the Optical Rotation Study in the Process of Proton Transfer : Theoretical Study for Alaninamide

Zhao S. L., Kong F. Z., Zhou Z. Y., Ma H. K., Wang W. J.

Polish Journal of Chemistry

2007

Vol. 81, nr 10

1807-1807

The tautomerism of alaninamide induced by the intramolecular proton transfer and the reaction mechanism of that has been investigated using density functional theory calculations with B3LYP hybrid functional. Six significant possible reactant conformers as well as their transition and product state of the proton transfer were optimized at 6-311++G(2d,2p) basis set level. The geometry parameters and the relative order of the activation energy for hydrogen atom transfer of all the conformers have been systematically examined in this work. Obtained relative order of the activation energy is following Ea3 > Ea1 > Ea6 > Ea4 > Ea2 > Ea5. Study of the diversification of optical rotations in process of the intramolecular proton transfer has been performed by the calculation of the specific optical rotation values at a wavelength of 589.3 nm for incident light for the conformers of both the reactants and the products, using B3LYP method of density functional theory at 6-311++G(2d,2p) and aug-cc-pvdz basis sets, respectively. The relations between the change of the dihedral angles of the conformers and the diversification in optical rotations of both the reactant and the product conformers have been studied with a conclusion that the change of helix structures in molecule conformers in the process of tautomerization leads to the change of optical rotation. The helix structures of the conformers build up the chiralmolecules with the properties of the optical rotation.