期刊
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
卷 5, 期 10, 页码 2835-2846出版社
AMER CHEMICAL SOC
DOI: 10.1021/ct900231r
关键词
-
We present electronic structure calculations of the ultraviolet/visible (UV-vis) spectra of highly active push-pull chromophores containing the tricyanofuran (TCF) acceptor group. In particular, we have applied the recently developed long-range corrected Baer-Neuhauser-Livshits (BNL) exchange-correlation functional. The performance of this functional compares favorably with other density functional theory (DFT) approaches, including the CAM-B3LYP functional. The accuracy of UV-vis results for these molecules is best at low values of attenuation parameters (gamma) for both BNL and CAM-B3LYP functionals. The optimal value of gamma is different for the charge-transfer (CT) and pi-pi* excitations. The BNL and PBE0 exchange correlation functionals capture the CT states particularly well, while the pi-pi* excitations are less accurate and system dependent. Chromophore conformations, which considerably affect the molecular hyperpolarizability, do not significantly influence the UV-vis spectra on average. As expected, the color of chromophores is a sensitive function of modifications to its conjugated framework and is not significantly affected by increasing aliphatic chain length linking a chromophore to a polymer. For selected push-pull aryl-chromophores, we find a significant dependence of absorption spectra on the strength of diphenylaminophenyl donors.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据