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采用量子化学的密度泛函B3LYP和二阶微扰MP2(full)方法对C4H4Y(Y=O,S,Se)与BX3(X=H,F,Cl)形成的电子授受型复合物进行了研究,所得18个复合物的构型包括BX3位于C=C双键上方的π-p作用型和B与O,S,Se直接作用的n-p作用型.体系C4H4Y-BH3以n-p作用型较为稳定,体系C4H4Y-BF3,C4H4Y-BCl3的π-p和n-p作用型复合物稳定性相当.对各复合物的几何构型、振动频率和自然键轨道分析表明,复合物的形成过程中均存在几何构型的改变、电荷的转移和振动频率的变化,它们的变化规律与复合物稳定性的变化规律基本一致,即按H,F,Cl的顺序依次降低. 相似文献
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Thermoelectric Performances of Free-Standing Polythiophene and Poly(3-Methylthiophene) Nanofilms 下载免费PDF全文
Thermoelectric performances of free-standing polythiophene (PT) and poly(3-methylthiophene) (PMeT) nanofilms with high tensile strength electrosynthesized from boron trifluoride diethyl etherate (BFEE) are systematically investigated. They display decent electric conductivity (47 and 73S.cm^-1), high Seebeck coefficient (130 and 76μV.K^-1) and low thermal conductivity (0.17 and 0.15 W.m^-1.K^-1) at room temperature. Their figure of merit can reach 3.0 × 10^-2 at 250K, higher than that of many other conducting polymers. The decrease of charge carrier concentration resulting from volatile and water-sensitive dopants from BFEE leads to the decrease of electrical conductivity but a substantial increase of the Seebeck coet~cient, making their figure-of-merit values maintained at more than 10-2 even after prolonged storage (two months). Moreover, free-standing PT and PMeT exhibit much better thermoelectric performances than those in pressed pellets due to the good arrangement of the polymer chains and preferably oriented structure in films. It therefore provides a way to improve the thermo- electric performances of conducting polymers by controlling regularity of the extended conjugated chain structure and/or the chain packing to achieve high charge mobility. 相似文献
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用电化学阳极氧化方法尝试了一系列邻二取代苯衍生物的聚合反应,结果表明在三氟化硼乙醚(BFEE)溶液中邻苯二酚(oHDB)、邻二甲氧基苯(oDMOB)、1-羟基-2-甲氧基苯(HMOB)能够电化学聚合并获得聚合物,而其它邻二取代苯单体无法用此方法获得聚合物.NMR分析和理论研究证明oHDB、oDMOB、HMOB的聚合位点发生在(C4,C5)位.用密度泛函理论对单体进行分子轨道和负电荷密度分析,表明邻二取代苯单体进行电化学氧化聚合并获得聚合物满足至少两个条件,即聚合位点HOMO-LUMO满足轨道对称性匹配且能隙最小;负电荷密度绝对值高于某一临界值(估计为|0.09|). 相似文献
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