欢迎来到天天文库
浏览记录
ID:52389302
大小:679.31 KB
页数:12页
时间:2020-03-27
《聚炔、累积多烯与全碳环分子的模糊对称性.pdf》由会员上传分享,免费在线阅读,更多相关内容在行业资料-天天文库。
1、物理化学学报(WuliHuaxueXuebao)JulyActaPhys.一Chim.Sin.,2010,26(7):1947-19581947[Article】WWW.whxb.pku.edu.cn聚炔、累积多烯与全碳环分子的模糊对称性邢生凯李云赵学庄尚贞锋许秀芳蔡遵生王贵昌李瑞芳(南开大学化学学院,天津300071)摘要:近年来我们关于分子模糊对称性的工作多属于模糊点对称性的研究,关于模糊空间对称性探讨较少.聚炔作为线状一维模糊周期分子,我们曾对其进行了初步分析.虽然对于聚炔分子骨架的分析比较全面,但由于繁冗的计算使我们对分子轨道(M0)模糊对称性的分析只限于少数典型分子.本文将对不
2、同的聚炔分子MO模糊对称性特征进行较为系统的分析.结果表明包含不同碳原子数目的分子轨道模糊对称性参数值之间有一定相关性.此外我们还对一些相关体系分子的MO进行分析,累积多烯分子虽然并非线型分子,但其7r—MO相关的碳原子处于线性位置,可依模糊一维周期的G体系处理.按Bom—Karman近似,即n个单元的一维周期对称群与点群同构,本文还分析了相关的全碳环分子的MO的对称性和模糊对称性.努力寻求与一维周期性相关的模糊对称性规律性特征.关键词:聚炔;累积多烯;全碳环;模糊对称性中图分类号:0641FuzzySymmetryCharacteristicsofPolyyne,CumulativeP
3、olyeneandFullCarbonRingMoleculesXINGSheng—KaiLIYunZHAOXue—ZhuangSHANGZhen—FengXUXiu—FangCAIZun—ShengWANGGui—ChangLIRui—Fang(CollegeofChemistry,NankaiUniversity,Tianjin300071,P.R.China)Abstract:Wehavepreviouslystudiedmolecularfuzzysymmetryandmainlyfocusedonthefuzzypointgroupsymmetryandlessonthefuz
4、zyspacegroupsymmetry.Asakindofone—dimensionallinearfuzzyperiodicmolecule,polyyneshavebeenstudiedbyUS.Althoughthefuzzysymmetryoftheirmolecularskeletonshasbeencomprehensivelyinvestigated,thestudyoftheirmolecularorbitalfMO)hasbeenlimitedtoafewtypicalmoleculesbecauseofthetediouscalculationsinvolved.I
5、nthiswork,wecharacterizedtheMOfuzzysymmetryofdifferentkindsofpolyynemoleculessystematicallyandwefoundcorrelationsbetweenthefuzzysymmetryparameteroftheMOsofthepolyynemoleculesandthenumberofcarbonatoms.Inaddition,wealsoanalyzedtheMOsofrelatedsystemssuchasthecumulativepolyene.Althoughtheirmoleculars
6、tructuresarenon—linear.thecarbonatomswithinthe7r—MOarelinearlypositionedandcouldstillbeanalyzedusingthefuzzygroupG:.Finally,onthebasisoftheBorn—Karmanapproximation(one—dimensionalperiodicsymmetrygroupcontainingnunitsisisomorphicwiththepointgroup),thesymmetryandthefuzzysymmetryoftheMOsofthefullcar
7、bonringmoleculeswereinvestigated.We,therefore,endeavoredtocharacterizetheone—dimensionalperiodicfuzzysymmetryforthesemolecules.KeyWords:Polyyne;Cumulativepolyene;Fullcarbonring;FuzzysymmetryFuzzysymmetryisaninteresting
此文档下载收益归作者所有