Optical rotation and two chiral C atoms of aliphatic cyclic dipeptides |
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Authors: | Hui Fu Rui-yan Hou Xin-ming Zhou Zheng-yu Zhou An-guo Zhang Zhao-kun Jia |
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Institution: | (1) Organic Polymer Chemistry Research Laboratory, Department of Chemistry, Isfahan University of Technology, 84156-83111 Isfahan, Iran |
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Abstract: | Accurate geometries structures and total energies have been determined for the conformers of cyclo(L-Pro-Gly), cyclo(L-Ala-L-Ala),
and cyclo(L-Pro-Ala) in the gaseous phase, using HF and B3LYP correlation methods at 6−31++G(d), 6−311++G(d, p), 6−311++G(2d, 2p) and aug-cc-pvdz basis sets. High level computations MP2 with 6−311++G(2d, 2p) basis set indicate that the relative stabilities of the available conformers can be determined correctly at the B3LYP/6−311++g(2d, 2p) level of theory. We have also described the implementation of DFT and HF theory for calculations of the optical rotation
at 589.3 nm. In L-Ala-L-Ala, and L-Pro-Ala molecules, they have two chiral C (C*), so we discuss the different effect of two
chiral C to optical activity of cydo(L-Pro-Gly), cyclo(L-Ala-L-Ala), and cyclo(L-Pro-Ala). |
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