Effect of additive length and chemistry on the morphology of blends of conjugated thiophenes and fullerene derivative acceptor molecules

Small molecule additives have been shown to increase the device efficiency of conjugated polymer (donor) and fullerene derivative (acceptor) based organic solar cells by modifying the morphology of the device active layer. In this paper we conduct a systematic study of how additives affect the donor‐acceptor morphology using molecular dynamics simulations of blends of thiophene‐based oligomers, mimicking poly(3‐dodecylthiophene) (P3DDT) or poly(2,2′:5′,2”‐3,3”‐didocyl‐terthiophene) (PTTT), and fullerene derivatives with additives of varying length and chemical functionalization, mimicking experimentally used additives like methyl ester additives, diiodooctane, and alkanedithiols. We find that functionalization of additives with end groups that are attracted to acceptor molecules are necessary to induce increased donor‐acceptor macrophase separation. In blends where acceptors intercalate between oligomer alkyl side chains, functionalized additives decrease acceptor intercalation. Functionalized additives with shorter alkyl segments increase acceptor macrophase separation more than additives with same chemical functionalization but longer alkyl segments. © 2015 Wiley Periodicals, Inc. J. Polym. Sci., Part B: Polym. Phys. 2015 , 53, 1046–1057     

Reaction of D2 with palladium fulleride C60Pd4.9

Fullerene deuteride was obtained by the reaction of deuterium with solid palladium fulleride C₆₀Pd_4.9 under fairly mild conditions. The compound was identified by FD-MS, UV-Vis and IR spectroscopies, and TLC.Translated from Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 2, pp. 483–484, February, 1996     

Dual effects of fullerene doped to holographic polymer dispersed liquid crystals

Doping of conductive fullerene particles to the formulation of conventional holographic polymer dispersed liquid crystal‐induced dual effects of reducing both droplet coalescence and operating voltage. Fullerene induced an induction period which otherwise does not exist, followed by a gradual increase of diffraction efficiency to a saturation value being increased with increasing fullerene content. The increased diffraction efficiency was caused by the decreased droplet coalescence which was due to the hindered migration of LC by the fullerene particles. On the other hand, doped fullerene particles augmented the conductivity of polymer phase and hence the local electrical field imposed on LC droplet, which overcome the threshold for driving and reduced operating voltage and response times. © 2007 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 45: 5590–5596, 2007     

Thermodynamic Insight into the Origin of a Calix[n]arene-[60]fullerene Interaction and its Application to a Porphyrin-[60]fullerene Energy Transfer System

The calixarene-fullerene interaction,which causes only a slight change in the absorptionspectra, has been substantiated by calorimetricmeasurements: the H° values arecomparable with those obtained from the associationconstants estimated by a spectroscopic method. Furthermore, we determined the association constantbetween homooxacalix[3]arene and [60]fullerenederivatives with a porphyrin moiety by fluorescencespectra.     

Electrochemical synthesis of carbonyl- and phosphoryl-containing methano[60]fullerenes

The combined electrochemical reduction of fullerene C₆₀ in the presence of p-bromo-benzoyldibromomethane or bis(diisopropoxyphosphoryl)dibromomethane at a brass electrode in a mixed solvent o-dichlorobenzene-MeCN (3:1 v/v)/0.05 M Bu₄NBF₄ at room temperature affords 61-(p-bromobenzoyl)methano[60]fullerene or 61,61-bis(diisopropoxyphosphoryl)methano[60]fullerene, respectively, in 50% yields.__________Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 12, pp. 2681–2685, December, 2004.     

Spin-adducts of η2-metallocomplexes of fullerene-60 with phosphoryl radicals

Using ESR spectroscopy, the reaction of P(O)(OPrⁱ)₂ phosphoryl radicals with C₆₀ML₂ (M=Pd, Pt) was studied and the spin-adducts formed were shown to be unstable under the reaction conditions. The ⁵-addition of Pt(PPh₃)₄ to the dimer of phosphorylfullerenyl radicals results in metal-containing dimers (RO)₂(O)PL₂MC₆₀-C₆₀ML₂P(O)(OR)₂, which dissociate when exposed to visible light to afford C₆₀ML₂P(O)(OR)₂ radicals; ML₂ in these complexes is located in different positions in relation to the radical center. As a result, the ESR spectra contain the superposition of at least five signals of radicals that differ in HFS constants andg-factors.Translated fromIzvestiya Akademii Nauk. Seriya Khimicheskaya, No. 5, pp. 938–940, May, 1994.The present work was supported by the Russian Foundation for Basic Research (Projects 93-03-18725 and 93-03-4101).     

C120异构富勒烯分子的AM1半经验量子化学研究

以哑铃状2C60聚合体、花生壳状2C60聚合体以及C120富勒烯分子为研究对象,采用AM1半经验量子化学方法,计算了3种C120异构富勒烯分子的几何构型、电子结构、分子能量、疏水常数、极化率与偶极矩;然后,根据计算结果,分析对比了3种C120异构体分子的化学稳定性与物理化学特性.研究结果表明,3种C120分子的形成均为吸热反应,它们的稳定性排序为:C120富勒烯>花生壳状2C60>哑铃状2C60分子.     

富烯碳原子簇的石墨层间闭合形成机理

本文提出了富烯碳原子簇的石墨层间闭合形成机理，由该机理推出的许多结果与实验事实符合很好。我们认为碳原子簇自由基的快速淬灭及其淬灭速度是富烯碳原子簇形成及其丰度的决定因素。由此得出富烯碳原子簇在给定实验条件下产生的必然性，并预言不同大小的富烯碳原子簇可以通过优化实验条件选择性地合成。     

活性碳分离碳－60和碳－70

活性碳用苯胺处理后，可以减少对Ｃ＿（６０）和Ｃ＿（７０）的不可逆吸附，从而增加Ｃ＿（６０）和Ｃ＿（７０）的分离收率，同时提高了Ｃ＿（７０）的纯度。