DFT and MP2 investigations of <Emphasis Type="SmallCaps">L</Emphasis>-proline and its hydrated complexes |
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Authors: | Xiao-Jun Li Zhi-Jian Zhong Hai-Zhen Wu |
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Institution: | 1.Department of Chemistry and Chemical Engineering,Weinan Teachers University,Weinan,People’s Republic of China;2.Department of Arctic and Marine Biology,University of Troms?,Troms?,Norway |
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Abstract: | A theoretical study of L-proline-nH2O (n = 1–3) has been performed using the hybrid DFT-B3LYP and MP2 methods together with the 6-311++G(d,p) basis set. The results
show that the P2 conformer is energetically favorable when forming a hydrated structure, and the hydration of the carboxyl
group leads to the greatest stability. For hydrated complexes, the adiabatic and vertical singlet–triplet excitation energies
tend to decrease with the addition of water molecules. The hydration energy indicates that in the hydrated complexes the order
of stability is: binding site 2 > binding site 1 > binding site 3, and binding site 12 > binding site 23 > binding site 13.
As water molecules are added, the stabilities of these hydrated structures gradually increase. In addition, an infrared frequency
analysis indicated that there are some differences in the low-frequency range, which are mainly dominated by the O–H stretching
or bending vibrations of different water molecules. All of these results should aid our understanding of molecular behavior
and provide reference data for further studies of biological systems. |
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