【摘要】 运用密度泛函理论(DFT)B3LYP方法,研究了2,5-呋喃乙烯撑齐聚物(PFV)(n=1～x)的结构、能隙与光谱性质.结果表明,随着n值的递增齐聚物的结构没有明显变化,用聚合物的中间链段结构来描述整个高分子聚合物的结构是可行的.在所得基态几何构型基础上,用TD-DFT方法计算得到能隙和吸收光谱的最大波长,同时用线性外推的方法进行研究,即利用计算得到的低聚物能隙、最大吸收波长与聚合度n的线性关系,以低聚物的性质的变化对n-1做图,外推至n-1=0,得到高聚物的性质,并得到了一系列线性关系曲线.更多还原

【Abstract】 The ground-state geometries of oligomers were fully optimized using the density functional theory and B3LYP/6-31G method.The results of the optimized structures for the oligomeric molecules of the PFV(n=1～4)show that the structural changes softly with increasing chain length in the series of PFV.And it suggests that we can describe the basic structures of the polymers as their oligomers.The linear extrapolation technique was empolyed in this research,the linearity between the calculated energy gap,maximal absorpton wavelengths of the oligomers is excellent for the series of oligomers.Thus,the value of the polymers can be obtained by extrapolating the resulatant linear relationship to infinite chain length.更多还原