Study of a bifuran vs. bithiophene unit for the rational design of π-conjugated systems. What have we learned?
نویسندگان
چکیده
A comparative study of two structural isomers highlights the advantages of bifuran vs. bithiophene units in conjugated systems, such as higher fluorescence, solubility, and increased stability of the oxidized species. Importantly, we have found that the small bifuran unit bestows the advantages found in longer oligofurans, and should be considered in the rational design of π-conjugated systems.
منابع مشابه
Photochromic Torsional Switch (PTS): a light-driven actuator for the dynamic tuning of π-conjugation extension.
Here we present a molecular architecture that can reversibly change the geometric conformation of its π-system backbone via irradiation with two different wavelengths. The proposed 'molecular actuator' consists of a photoswitchable azobenzene orthogonally connected to a π-conjugated bithiophene by both direct and aliphatic linker-assisted bonding. Upon exposure to 350 nm light, the trans azoben...
متن کاملHighly Planarized Naphthalene Diimide–Bifuran Copolymers with Unexpected Charge Transport Performance
The synthesis, characterization, and charge transport performance of novel copolymers PNDIFu2 made from alternating naphthalene diimide (NDI) and bifuran (Fu2) units are reported. Usage of potentially biomass-derived Fu2 as alternating repeat unit enables flattened polymer backbones due to reduced steric interactions between the imide oxygens and Fu2 units, as seen by density functional theory ...
متن کاملTheoretical study on the torsional potential of alkyl, donor, and acceptor substituted bithiophene: the hidden role of noncovalent interaction and backbone conjugation.
Side chain and substituent engineering of conjugated polymers are important to their backbone design. Of particular interest here is how side chains and substituents influence the coplanarity of conjugated backbones. Steric hindrance is usually considered as the principal factor influencing the coplanarity. In this study, we used proper first-principle density functional theories to analyze the...
متن کاملStructural and Electronic Properties of Novel π-Conjugated Aniline-based Oligomers: A Computational Study
Density functional theory (DFT) and time dependent DFT (TD-DFT) calculations were carried out for the oligomers of 3, 4- Ethylenedioxythiophene –Aniline (EDOT-Ani), 3, 4-Ethylenedithiafurane- Aniline (EDTF-Ani) and Thieno [3,4-b] benzene-Aniline (PITN-Ani). Structural parameters, electrical conductivity, spectral properties and electronic properties like ionization potential (IPs), (EAs), HOMO-...
متن کاملMaterials Based on Carbazole for Organic Solar Cells Applications. Theoretical Investigations
The research in new organic π-conjugated molecules with specific properties has become one of the most interesting topics in fields of materials chemistry. These materials are promising for optoelectronic device technology such as solar cells. On the other hand, the use of low band gap materials is a viable method for better harvesting of the solar spectrum and increasing its efficiency. The Co...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
عنوان ژورنال:
- Chemical communications
دوره 49 56 شماره
صفحات -
تاریخ انتشار 2013