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Density Function Theory Study on Thiophene Polymers(C4H4S)n(n=1~8)
Pei Kemei,Li Yimin,Li Haiyang
Author NameAffiliationE-mail
Pei Kemei Laboratory of Environment SpectroscopyAnhui Institute of Optics and Fine Mechanics,The Chinese Academy of SciencesHefei 230031  
Li Yimin Laboratory of Environment SpectroscopyAnhui Institute of Optics and Fine Mechanics,The Chinese Academy of SciencesHefei 230031  
Li Haiyang Laboratory of Environment SpectroscopyAnhui Institute of Optics and Fine Mechanics,The Chinese Academy of SciencesHefei 230031 hli@aiofm.ac.cn 
Abstract:
Thiophene polymers(C4H4S)n( n = 1 ~ 8)have been studied on B3LYP / 6-31G theory level. Vibrational frequencies,total energy(ET),zero point energy(ZPE),capacity(C0P),entropy(S0 )and energy gap(ΔE)was calculated based on the optimized equilibrium structures. By means of frequency analysis,the equilibrium structures were confirmed. The relationships between ET,ZPE,C0P,S0,ΔE and n were studied. The formation enthalpy of thiophene polymers was calculated with the total energies. The polymerized process and relative stability of the title compounds was determined according to the data of the formation enthalpy. The calculated results indicated that the thiophene molecular which has a planar structure exists in the stable chain polymers and the chain structures(C4H4S)n( n > 1)present different stabilities when n is an even or odd number. ZPE,C0P,and S0 show a linear increasing trend with n. The energy gaps ΔE show a direct proportion to n too,which indicated that the conduct property increases with n. The results also illustrated that the stepsize polymerized process is the primary way in the polymerized reactions.
Key words:  Thiophene,Thiophene polymers,Density functional theory
FundProject:
噻吩加聚物(C4H4S) n(n=1~8)的密度泛函理论研究
裴克梅,李益民,李海洋*
摘要:
采用B3LYP/6-31G方法对噻吩加聚物 (C4H4S) n(n=1~8) 体系进行了全优化, 在进行结构优化的同时得到链式加聚物的总能量(ET)、零点能(ZPE)、热容(C0P)、熵(S0)和能隙(△E).通过对体系的能量分析,确定得到的结构是体系的稳定构型;分析了ZPE、 C0P、 S0和△E与n的关系,并在能量的基础上得到噻吩分子以不同方式聚合成链式加聚物时的焓变,并由此确定链式加聚物系列的聚合过程和相对稳定性以及加聚物导电性的变化趋势.
关键词:  噻吩  噻吩加聚物  密度泛函理论
DOI:10.1088/1674-0068/18/1/59-63
分类号: