摘要
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).
The molecular configuration and absorption spectral properties of the vinyl thiophene oligomers were studied using density functional theory（DFT）. Vinyl thiophene oligomers were optimized at PBE1PBE/6-31 G level. The UV absorption spectra of the corresponding compounds were also calculated at the same level. The calculatons showed that the absorption spectral properties of ortho vinyl thiophene oligomers are better than other configurations. Moreover, the greater the degree of polymerization, the better absorption of visible light of vinyl thiophene oligomer. The absorption range of polymerization degree arrives 16 is 500~1 200 nm. The maximum solar absorption coefficient is 7.003×10^5 L·mol^-1·cm^-1, when the wavelength arrives 801.28 nm.
出处
《分子科学学报》
CAS
CSCD
北大核心
2017年第1期24-29,共6页
Journal of Molecular Science
基金
国家自然科学基金资助项目(21301048)
河北省自然科学基金资助项目(B2013209247
B2013209248)
关键词
乙烯基噻吩
聚合位点
齐聚物
吸收光谱
密度泛函理论
vinyl thiophene
aggregation sites
oligomers
absorption spectrum
density functional theory
