Solvent effects on one- and two-photon optical properties of a novel 2, 2':6', 2'-terpyridine-based chromophore

Autor:	Yu-Jin Zhang, Jie Sun, Hong-Juan Ding, Chuankui Wang
Rok vydání:	2013
Předmět:	Solvatochromism Ab initio Physics::Optics Chromophore Solvent chemistry.chemical_compound chemistry Computational chemistry Physical chemistry Density functional theory Physics::Chemical Physics Absorption (chemistry) Terpyridine Solvent effects
Zdroj:	Journal of Atomic and Molecular Sciences. 4:349-356
ISSN:	2079-7346 2075-1303
Popis:	At ab initio level, time-dependent hybrid density functional theory and re- sponse theory have been applied to study the solvent effect on the geometrical and elctronic structure as well as one- and two-photon absorption (TPA) properties of 2,2':6',2"-terpyridine-based chromophore L. It is found that solvatochromic shift of charge-transfer (CT) appears nonmonotonic behavior with regard to the polarity of solvent. Besides, the one-photon absorption (OPA) strengths are enlarged slightly and are more dependent on the optical dielectric constant. The TPA cross sections are en- hanced when considering solvent effect compared to that in gas phase and the TPA cross sections show an increasing trend with the increase of solvent polarity. All the theoretical results are in reasonable agreement with experimental data.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::8648c318cb3a26565918383142f9b84a https://doi.org/10.4208/jams.082012.091512a Zobrazit plný text záznamu