Ab initio density functional theory （DFT） calculations have been used to study regioselectivity in the Diels-Alder （DA） cycloaddition reaction between 1,3-pentadiene and methyl acrylate. The DFT calculations were ...Ab initio density functional theory （DFT） calculations have been used to study regioselectivity in the Diels-Alder （DA） cycloaddition reaction between 1,3-pentadiene and methyl acrylate. The DFT calculations were performed with the B3LYP functional and 6-31 1＋G^＊＊ basis set. Two synchronous transition structures corresponding to the formation of different regioisomers associated with the two reaction channels have been located. The DFT calculations generated transition geometries with a very small degree of asynchronicity. The present analysis shows that these reactions have normal electron demand （NED） character. Moreover, the results obtained from energetic and electronic approaches with the exception of Houk＇s rule confirm that ortho regioisomer is the major product.展开更多
The Diels Alder cycloaddition is one of the best methods for Fullerene organic.We study the reaction of 2,3 bis(bromomethyl) quinoxaline with Fullerene derivatives.The resulting cycloadduct Fullerene phenazine is stab...The Diels Alder cycloaddition is one of the best methods for Fullerene organic.We study the reaction of 2,3 bis(bromomethyl) quinoxaline with Fullerene derivatives.The resulting cycloadduct Fullerene phenazine is stable enough to allow for isolation,storage,and further manipulations.展开更多
A novel Pd-catalyzed tandem reaction involving hydroallojnylation, isomerization, Diels-Alder cycloaddition and aromatization reaction to produce phthalan derivatives in moderate yields is reported. The reaction is at...A novel Pd-catalyzed tandem reaction involving hydroallojnylation, isomerization, Diels-Alder cycloaddition and aromatization reaction to produce phthalan derivatives in moderate yields is reported. The reaction is atom economical and occurs in a highly ordered fashion. The reaction mechanism is discussed.展开更多
文摘Ab initio density functional theory （DFT） calculations have been used to study regioselectivity in the Diels-Alder （DA） cycloaddition reaction between 1,3-pentadiene and methyl acrylate. The DFT calculations were performed with the B3LYP functional and 6-31 1＋G^＊＊ basis set. Two synchronous transition structures corresponding to the formation of different regioisomers associated with the two reaction channels have been located. The DFT calculations generated transition geometries with a very small degree of asynchronicity. The present analysis shows that these reactions have normal electron demand （NED） character. Moreover, the results obtained from energetic and electronic approaches with the exception of Houk＇s rule confirm that ortho regioisomer is the major product.
文摘The Diels Alder cycloaddition is one of the best methods for Fullerene organic.We study the reaction of 2,3 bis(bromomethyl) quinoxaline with Fullerene derivatives.The resulting cycloadduct Fullerene phenazine is stable enough to allow for isolation,storage,and further manipulations.
基金The financial support from the National Natural Science Foundation of China(No.21302095)Research Fund for the Doctoral Program of Higher Education of China(No.20133221120003)+2 种基金Jiangsu Provincial NSFC(No.BK20130924)Foundation of Jiangsu Educational Committee of China(No.13KJB150019)supported by the Project of Priority Academic Program Development of Jiangsu Higher Education Institutions(PAPD)
文摘A novel Pd-catalyzed tandem reaction involving hydroallojnylation, isomerization, Diels-Alder cycloaddition and aromatization reaction to produce phthalan derivatives in moderate yields is reported. The reaction is atom economical and occurs in a highly ordered fashion. The reaction mechanism is discussed.
