Theoretical description of the geometric and electronic structures of organic-organic interfaces in organic solar cells: a brief review

We review some of the computational methodologies used in our research group to develop a better understanding of the geometric and electronic structures of organic-organic interfaces present in the active layer of organic solar cells. We focus in particular on the exciton-dissociation and charge-transfer processes at the pentacene-fullerene interface. We also discuss the local morphology at this interface on the basis of molecular dynamics simulations.     

3-羟基哌啶氮α-碳负离子的形成及α-羟烷化反应

合成了（S）-3-羟基哌啶苯硫醚化合物6作为3-羟基哌啶氮α-碳负离子手性合成子（B）的合成等效体.化合物6经羟基去质子现场保护、萘锂（LN）还原锂化形成手性哌啶醇双负离子中间体B.双负离子B可被质子淬灭得到还原产物2a 而与羰基化合物反应则得到α-羟烷化产物12～17和少量还原产物2a.该反应具有很高的环上2,3-位非对映立体选择性 与非对称的羰基化合物反应产生新手性中心的立体选择性从50：50到77：23.     

功能化离子液体的催化作用及其应用

功能化离子液体是将功能团弓l入到离子液体的阳离子或阴离子上,从而赋予离子液体某种特殊性质．将具有催化活性的基团弓I入到离子液体的阳离子或阴离子上所得到的功能化离子液体,是一类新型的催化材料．除了具有优异的催化性能,其特殊的物理化学性质很容易实现产物与催化剂的分离,正在许多重要催化过程中发挥作用．本文主要介绍近年来我们关于功能化离子液体的制备、性质及其在催化反应中的应用等研究,同时指出了目前存在的问题,并对今后发展趋势进行了展望．     

Generation and α-hydroxyalkylation of a novel 3-piperidinol N-α-carbanion intermediate

The (S)-sulfide 6 has been synthesized as a synthetic equivalent of novel 3-piperidinol N-α-carbanion B via deprotonation and lithium naphthanelide (LN)-mediated reductive lithiation. The reaction of the 3-piperidinol N-α-carbanion intermediate B with carbonyl compounds gave, besides some reduced product 2a, the desired α-hydroxyalkylation products 12—17 with excellent 2,3-diastereoselectivity. The reductive α-hydroxyalkylation with unsymmetric carbonyl compounds led to only 50:50 to 77:23 diastereoselectiv...     

Electric-field control of the activity of the graphene-based catalyst

Effects of an electric field on CO oxidation of Au-embedded graphene are investigated using first-principles method. Results of our calculations show that the initial step of the reaction is more likely to proceed via the Langmuir-Hinshelwood mechanism in the presence of the field, and the reaction barrier can be tuned continuously by the electric field. However, the applied electric field makes it more difficult for the product of the reaction, CO2, to desorb from the reaction site. These two competing eff...     

A Novel Method for the Resolutiou of (±)-1, l'-Bi-2-naphthol and Synthesis of 2,2′-Unsymmetrically Substituted Chiral Binaphthyls

Enantioimerically pure 1, l'-bi-2-naphthol (BINOL) 1 and its derivatives are important chiral ligands and auxiliaries for a number of asymmetric transformations1 such as aldol condensations, alkylations, Diels-Alder reactions, Michael additions, epoxidations, etc. Optically pure 1 and their derivatives have also been used extensively in chiral recognition, chiral separation and in the construction of functionalised materials2. Furthermore, (R)-and (S)-BINOL are also fundamental starting materials for the synthesis of a large variety of other chiral binaphthyls such as MOP (2c), NOBIN (2d) and BINAP (2e). As a result the development of efficient and economic methods for the preparation of optically pure 1 has attracted much attention in recent years3 and novel methods for the resolution of( ±)-1 continue to be developed.     

New photochromic diarylethenes bearing a condensed aromatics moiety

A new class of diarylethenes based on a hybrid structure of naphthalene and thiophene have been developed and their properties including photochromism, fatigue resistance, and fluorescence have been investigated. The condensed aromatic naphthalene was connected directly to the central cyclopentene ring as an aryl moiety and available to participate in the photoinduced cyclization reaction. All of these compounds have exhibited good photochromism, notable fatigue resistance, and obvious fluorescence photo-switches in both solution and polymer matrix. Nevertheless, significantly different properties have been observed among these diarylethenes, which may be attributed to the effect of different substituent groups. Compared with the analogs bearing other six-membered aryl unit, the naphthalene moiety is more conducive, which leads to higher molar absorption coefficient and blue shift of the absorption maximum.