α-螺旋型寡聚L-乳酸的计算研究.pdfVIP

Journal of Advances in Physical Chemistry 物理化学进展, 2015, 4(3), 103-110 Published Online August 2015 in Hans. /journal/japc /10.12677/japc.2015.43012 Computational Study on the L-Lactic Acid Oligomers in α-Helix 1 2 1 1 1 1 1 Minmin Zhang , Qin Jin , Rui Hang , Diqin Zeng , Wu Zheng , Yanan Xue , Biru He , Chaojie Wang2 1 Information and Engineering School, Wenzhou Medical University, Wenzhou Zhejiang 2 School of Pharmaceutical Science, Wenzhou Medical University, Wenzhou Zhejiang Email: 1161132682@, chjwang@ th nd th Received: Jul. 20 , 2015; accepted: Aug. 2 , 2015; published: Aug. 5 , 2015 Copyright © 2015 by authors and Hans Publishers Inc. This work is licensed under the Creative Commons Attribution International License (CC BY). /licenses/by/4.0/ Abstract The geometrical structures, thermodynamics, spectral property and the conceptual density func- tional analysis of L-lactic acid oligomers in α-helix were calculated at CAM-B3LYP/6-311+G* level in gas phase. The chain length of PLLAn and the degree of polymerization obey the equation: Y 0.37087=×e(n 2.88711) +8.61611, R2 0.90099 . The results showed that three types of intramolecular hydrogen bonds were beneficial to form the L-lactic acid oligomers in α-helix. The values of ther- modynamics showed linear correlation of entropy (S) of PLLAn and the degree of polymerization: Y 27.75 =⋅n+88.711, R2 0.9964 . Compared with the experimental values, the stretching vibra- tional frequencies of the C=O, COO-H and O-H bonds exhibit a general blue shift. Among all of the structures, the electr