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1、JournalofAdvancesinPhysicalChemistry物理化学进展,2015,4(3),103-110PublishedOnlineAugust2015inHans.http://www.hanspub.org/journal/japchttp://dx.doi.org/10.12677/japc.2015.43012ComputationalStudyontheL-LacticAcidOligomersinα-HelixMinminZhang1,QinJin2,RuiHang1,DiqinZeng1,W
2、uZheng1,YananXue1,BiruHe1,ChaojieWang21InformationandEngineeringSchool,WenzhouMedicalUniversity,WenzhouZhejiang2SchoolofPharmaceuticalScience,WenzhouMedicalUniversity,WenzhouZhejiangEmail:1161132682@qq.com,chjwang@wmu.edu.cnthndthReceived:Jul.20,2015;accepted:Aug.
3、2,2015;published:Aug.5,2015Copyright©2015byauthorsandHansPublishersInc.ThisworkislicensedundertheCreativeCommonsAttributionInternationalLicense(CCBY).http://creativecommons.org/licenses/by/4.0/AbstractThegeometricalstructures,thermodynamics,spectralpropertyandthec
4、onceptualdensityfunc-tionalanalysisofL-lacticacidoligomersinα-helixwerecalculatedatCAM-B3LYP/6-311+G*levelingasphase.ThechainlengthofPLLAnandthedegreeofpolymerizationobeytheequation:(n2.88711)2YR=×+0.37087e8.61611,=0.90099.Theresultsshowedthatthreetypesofintramole
5、cularhydrogenbondswerebeneficialtoformtheL-lacticacidoligomersinα-helix.Thevaluesofther-modynamicsshowedlinearcorrelationofentropy(S)ofPLLAnandthedegreeofpolymerization:2YnR=27.75⋅+88.711,=0.9964.Comparedwiththeexperimentalvalues,thestretchingvibra-tionalfrequenci
6、esoftheC=O,COO-HandO-Hbondsexhibitageneralblueshift.Amongallofthestructures,theelectrophilicityindexesofPLLA7arethesmallest,butitsacidityisthestrongest.KeywordsPLLA,CAM-B3LYP,DegreeofPolymerization,HydrogenBondα-螺旋型寡聚L-乳酸的计算研究12111112张敏敏，金芩，杭睿，曾狄勤，郑武，薛雅楠，何碧如，王朝杰1温
7、州医科大学信息与工程学院，浙江温州2温州医科大学药学院，浙江温州Email:1161132682@qq.com,chjwang@wmu.edu.cn文章引用:张敏敏,金芩,杭睿,曾狄勤,郑武,薛雅楠,何碧如,王朝杰.α-螺旋型寡聚L-乳酸的计算研究[J].物理化学进展,2015,4(3):103-110.http://dx.doi.org/10.12677/japc.2015.43012张敏敏等收稿日期：2015年7月20日；录用日期：2015年8月2日；发布日期：2015年8月5日摘要在CAM-B3LYP/6-311+G
8、*水平，对气相中α-螺旋型寡聚L-乳酸的几何结构、热力学性质和谱学性质进行了详细的计算研究，并根据概念密度泛函理论对各稳定结构的化学性质进行考察。链长与聚合度满足拟(n2.88711)2合方程：YR=×+0.37087e8.61611,=0.90099。寡聚L-乳酸通过三种氢键形成螺旋状寡聚物。2热力学
