[Computational study on the electronic absorption transitions for 2,3-diaryl maleic anhydrides].
The electronic absorption transitions for 2, 3-bis (2, 4-dimethylthiophen-3-yl) maleic anhydride were calculated by time-dependent method with 6-31G(d) basis at structures optimized at B3LYP/6-31G(d) level. The S1, S2, and S3 transitions calculated for the open and the closed forms of the compound are 390, 360.5, 339.4; 584.6, 395.8, 370.2 nm, respectively. The results are comparable to the electronic absorption spectrum of 2,3-bis(2,4,5-trimethylthiophen-3-yl) maleic anhydride which bears extra methyl groups that should not have much effects on the spectrum. The oscillator strengths are well correlated to the spectrum peak heights.
Wang
Qi
Q
National Key Laboratory of Tunable Laser Technology, Institute of Opto-Electronics, Harbin Institute of Technology, Harbin 150001, China.
Liu
Ying
Y
Zhang
Mi-Lin
ML
Liu
Yue
Y
D008299:Maleic Anhydrides / Q000737:chemistry*; D008958:Models, Molecular; D008968:Molecular Conformation; D056004:Molecular Dynamics Simulation; D015394:Molecular Structure; D055585:Physical Phenomena; D011789:Quantum Theory; D013050:Spectrometry, Fluorescence; D013997:Time Factors
D008299:Maleic Anhydrides