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利用密度泛函理论PBE0方法,在6-31G基组水平上,对12种采用不同聚合位点的乙烯基噻吩二聚体分子进行了全优化,得到分子的紫外-可见吸收光谱.探讨了聚合位点对齐聚乙烯基噻吩吸收光谱、电子亲和势、电离能和重组能的影响,并研究了聚合度对乙烯基噻吩齐聚物吸收光谱的影响.计算结果表明:采用邻位聚合的乙烯基噻吩二聚体的能隙最小,电离能EIP最小,电子亲和势EEA最高,最大吸收波长较大,吸收强度大,λmax=377.33nm,f=1.0242.随着聚合度的增加,齐聚乙烯基噻吩的吸收光谱发生红移,吸收峰变宽,吸光度增大.十六聚体的最大吸收范围为500~1200nm,最大吸收波长为801.28nm时吸收值为7.003×105L·mol~(-1)·cm~(-1).
Using density functional theory (PBE0) method, 12 kinds of vinylthiophene dimer molecules with different polymerization sites were fully optimized at 6-31G base level to obtain UV-Vis absorption spectra of the polymers Site-aligned polyvinylthiophene absorption spectra, electron affinity, ionization energy and recombination energy, and the influence of the degree of polymerization on the absorption spectrum of vinylthiophene oligomer was studied.The calculated results show that the use of ortho-polymerization of ethylene The thiophene dimer has the smallest energy gap, the smallest ionization energy EIP, the highest electron affinity EEA, the largest absorption wavelength, the large absorption intensity, λmax = 377.33nm, f = 1.0242. With the increase of polymerization degree, The absorption spectrum of vinylthiophene was redshifted, the absorption peak broadened and the absorbance increased.The maximum absorption range of hexadecamethylene was 500-1200 nm, the absorption maximum of 801.28 nm was 7.003 × 105 L · mol ~ (- 1) · cm ~ (-1).