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Citation: WANG Chao-Jie, LI Yong, YANG Xin-Yu, LIN Li. Conformers and Properties of Proline[J]. Acta Physico-Chimica Sinica, ;2007, 23(03): 305-310. doi: 10.1016/S1872-1508(07)60024-2 shu

Conformers and Properties of Proline

1.
(School of Pharmacy, Wenzhou Medical College, Wenzhou 325035, Zhejiang Province, P. R. China)

Received Date: 12 July 2006
Available Online: 7 March 2007

A total of 15 conformers of proline were found and their geometrical structures, relative energies, harmonic frequencies, dipole moments, rotational constants, polarizabilities, and the difference in energies between HOMO and LUMO were calculated at the X3LYP/6-311++G(d, p) and the PBE1PBE/6-311++G(d, p) levels. Accurate relative energies were given at the X3LYP/6-311++G(3df, 3pd)//X3LYP/6-311++G(d, p) level of theory, which were in od agreement with high-level ab initio methods using large basis sets. The results of X3LYP are superior to those of PBE1PBE method. The characteristic H-bonding types for all the conformers were classified. The four most stable conformers had intramolecular H-bondings of N…H—O and N—H…O=C, and the dipole moments of conformers 1 and 2 were the largest and the polarizabilities were the smallest. An additional H-bonding C—H…O=C was found. In combination with the principles of statistical mechanics, conformational distributions at room temperature were computed.
- Proline,
- X3LYP,
- Conformer,
- Dipole moment,
- Rotational constant
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沈阳化工大学材料科学与工程学院沈阳 110142

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