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FU Yao-Tsung YI YuanPing COROPCEANU Veaceslav RISKO Chad AZIZ Saadullah G. BRDAS Jean-Luc 《中国科学:化学(英文版)》2014,57(10):1330-1339
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. 相似文献
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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. 相似文献
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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... 相似文献
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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... 相似文献
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