In present research an electron donor-acceptor compound (called push-pull systems) were studied using DFT methods in the vacuum space. We used [14] annulene and [18] annulene as π conjugated system and connected methoxy diphenylamine group as electron donor and cyanoacrylic acid as an electron acceptor group. It was shown that the donor and acceptor groups narrowed the E_g of structure which is the result of hyperconjugation. Pristine annulenes had intensive light absorption in the ultraviolet region in electromagnetic radiation. After both molecules sandwiched between electron donor-acceptor groups, a significant red shift from the UV region to visible and IR region was observed. Also in NMR calculation, it was observed the amount of aromaticity has increased after sandwiching. In all IR and Raman spectrum, it was shown the amount and intensity of light absorption increased after placing annulenes in electron donor-acceptor groups. The results of this research may be useful in designing new materials applicable as photosensitizer and photodynamic therapy.

在本研究中，在真空空间中使用DFT方法研究了电子供体-受体化合物（称为推挽系统）。我们使用[14]环戊烯和[18]环烯作为π共轭体系，并连接甲氧基二苯胺基团作为电子给体，并使用氰基丙烯酸作为电子受体基团。结果表明，供体和受体基团使E _g变窄。超共轭的结果是结构的变化。原始的环烯在电磁辐射的紫外线区域具有强烈的光吸收。在两个分子都夹在电子给体-受体基团之间之后，观察到从紫外区到可见区和红外区的明显红移。同样在NMR计算中，观察到夹心后芳香度增加了。在所有的IR和拉曼光谱中，表明在将环烯放入电子供体-受体组后，光吸收的数量和强度增加了。这项研究的结果可能有助于设计适用于光敏剂和光动力疗法的新材料。