原子与分子物理学报2011，Vol.28Issue(2)：201-207,7.DOI:10.3969/j.issn.1000-0364.2011.02.003
二苯酮类紫外线吸收剂衍生物的分子设计
Molecular design of benzophenone-type UV absorber derivatives
邓萍 1张海东 2蒋君好 1向斌 3贺海云 3蒋启华1
作者信息
- 1. 重庆医科大学药学院,重庆400016
- 2. 重庆工商大学废油资源化装备与技术教育部工程中心,重庆400067
- 3. 重庆大学化学化工学院,重庆400044
- 折叠
摘要
Abstract
To increase the surface concentration in the coating and enhance the UV absorption capacity of the benzophenones-type UV absorber, the fluorine-containing derivatives from UV-0 were designed.To investigate the influence of different substituent groups, and screen a new UV absorber, the structural and spectral properties of the title compounds were studied by using density functional theory (DFT)and time-dependent density functional theory (TD-DFT) at the B3LYP/6-31++G** level.The calculation results demonstrate that the conjugate effect between O17 and ring B and the UV absorption capacity may decrease with an increasing forked chain length, when the substituent group is connected through the ester bond.On the contrary, the UV absorption capacity in 230～290 nm and 310～400 nm may increase relatively little effected by the length of forked chain, when the substituent group is connected through the ether linkage.Considering the UV absorption capacity and the ability for surface enrichment, compound V is the best derivative.关键词
二苯酮/紫外线吸收剂/衍生物/分子设计Key words
benzophenone/ ultraviolent absorbe/ derivative/ molecular design分类
化学化工引用本文复制引用
邓萍,张海东,蒋君好,向斌,贺海云,蒋启华..二苯酮类紫外线吸收剂衍生物的分子设计[J].原子与分子物理学报,2011,28(2):201-207,7.
