Absorption and emission properties of phenylene ethynylene oligomers: effect of substitution and -conjugation length

作者：Santhanamoorthi N; Senthilkumar K; Kolandaivel P^*

来源：Molecular Physics, 2009, 107(16): 1629-1639.

DOI：10.1080/00268970902997858

• absorbtion
• emission
• phenylene ethynylene oligomers
• TDDFT
• CIS

The optical properties of a series of -conjugated phenylene-ethynylene oligomers (OPEs) have been studied by advanced quantum chemical methods. The ground state and lowest singlet excited state geometries of unsubstituted and different electron donor and acceptor groups substituted OPEs are optimized by density functional theory and configuration interaction singles methods. The absorption and emission spectra of unsubstituted and substituted OPEs have been calculated using the time-dependent density functional theory (TDDFT) method. The results of theoretical calculations are in good agreement with the available experimental results. It has been found that the substitution of electron donating and withdrawing groups in the phenyl ring and conjugation length of the OPEs has significantly affect both the absorption and emission spectra.

• 出版日期2009