2,2′-二羟基查尔酮及其衍生物紫外光谱的理论研究

Theoretical Study on Ultraviolet Spectra of 2,2′-Dihydroxychalcone and Its Derivatives

以2,2′-二羟基查尔酮为母体,设计了2,2′-二羟基查尔酮衍生物a^g。采用B3LYP方法在6-311++g**基组水平上优化这7个分子,利用TD-DFT方法计算它们的前线分子轨道和电子光谱。结果表明:7个分子的结构基本相似,引入给电子和吸电子基团后体系的键长、Mulliken电荷分布基本没有发生变化,体系仍然处于同一平面;引入给电子和吸电子基团使分子的紫外光谱的最大吸收波长发生红移现象,表明可以通过引入给电子和吸电子基团改变分子的紫外光谱,这为阴离子受体的设计提供一定的理论基础。

7 molecules were designed with experimentally synthesized 2,2′-dihydroxychalcone.7 molecules were optimized with B3 LYP method at 6-311++g**level.Their frontier molecular orbitals and Ultraviolet Spectras were obtained with Time-dependent density functional theory(TD-DFT)method.The results show that:the seven molecules are basically similar in structure;the bond lengths and the Mulliken charge distributions of the seven molecules are basically unchanged,and the systems are still in the same plane;the introduction of electron-donating and electron-withdrawing groups causes red shift of the molecules,indicating that the ultraviolet spectrum of the molecules can be changed by introducing electron donating and electron withdrawing groups.The results provide a theoretical basis for the design of anion receptors.