North Carolina School of Science and Math, 1219 Broad Street, Durham, North Carolina 27705, United States.
J Phys Chem A. 2010 Dec 23;114(50):13228-33. doi: 10.1021/jp108619n. Epub 2010 Nov 19.
A series of dialkyl amino benzophenone dimers with various alkyl chain lengths is presented. Gaussian B3LYP/6-31G(d) calculations show that the band gap decreases within the dimer series as a function of the donor group efficiency. Theoretical calculations show that the interaction between phenyl-phenyl rings is more important than simple donor-acceptor effects. We report the experimental and electro-optical properties of one of these dimers, N,N-(dibutyl)-4-amino-benzophenone. The experimental and theoretical results enabled us to design a new dimer. Altogether, side chain substituents reported herein tune the theoretical band gap of paraphenylene based dimers by over 8.86 eV.
我们提出了一系列具有不同烷基链长度的二烷氨基二苯甲酮二聚体。高斯 B3LYP/6-31G(d)计算表明，随着给体基团效率的增加，二聚体系列的能带隙减小。理论计算表明，苯-苯环之间的相互作用比简单的供体-受体效应更为重要。我们报告了其中一个二聚体，N,N-(二丁基)-4-氨基-二苯甲酮的实验和电光性质。实验和理论结果使我们能够设计一个新的二聚体。总的来说，本文报道的侧链取代基通过超过 8.86 eV 来调节基于对亚苯基的二聚体的理论能带隙。
