The insertion reactions of germylene into C-Cl bond of 1-chorobenzene have been explored using density functional theory. Five germylene species have been chosen for systematically studying. All the stationary points ...The insertion reactions of germylene into C-Cl bond of 1-chorobenzene have been explored using density functional theory. Five germylene species have been chosen for systematically studying. All the stationary points were determined at the B3LYP/ 6-311＋G （d, p） level of the theory. The results show that, the smaller the AEsT of germylene, the lower the barrier height, and the electropositive substituents on the germylene can increase the reaction activity and exothermicity of insertion into C-Cl bond of 1- chorobenzene.展开更多
Knot insertion algorithm is one of the most important technologies of B-spline method. By inserting a knot the local prop- erties of B-spline curve and the control flexibility of its shape can be fiu＇ther improved, a...Knot insertion algorithm is one of the most important technologies of B-spline method. By inserting a knot the local prop- erties of B-spline curve and the control flexibility of its shape can be fiu＇ther improved, also the segmentation of the curve can be rea- lized. ECT spline curve is drew by the multi-knots spline curve with associated matrix in ECT spline space; Muehlbach G and Tang Y and many others have deduced the existence and uniqueness of the ECT spline function and developed many of its important properties .This paper mainly focuses on the knot insertion algorithm of ECT B-spline curve.It is the widest popularization of B-spline Behm algorithm and theory. Inspired by the Behm algorithm, in the ECT spline space, structure of generalized P61ya poly- nomials and generalized de Boor Fix dual functional, expressing new control points which are inserted after the knot by linear com- bination of original control vertex the single knot, and there are two cases, one is the single knot, the other is the double knot. Then finally comes the insertion algorithm of ECT spline curve knot. By application of the knot insertion algorithm, this paper also gives out the knot insertion algorithm of four order geometric continuous piecewise polynomial B-spline and algebraic trigonometric spline B-spline, which is consistent with previous results.展开更多
The C—H bond insertion reactions between benzyl methyl ether and CX 2(X=H, F, Cl) have been studied by using density functional theory at B3LYP/6 31G* level. The potential barriers for the C—H bond insertions in met...The C—H bond insertion reactions between benzyl methyl ether and CX 2(X=H, F, Cl) have been studied by using density functional theory at B3LYP/6 31G* level. The potential barriers for the C—H bond insertions in methyl group of benzyl methyl ether are 123.3 kJ/mol(X=Cl) and 240.4 kJ/mol(X=F), and those in benzyl group are 37.5 kJ/mol(X=Cl) and 112.2 kJ/mol(X=F) respectively. No potential barriers are present in both the insertion reactions with methylene group. The C—H bond insertion reactions between benzyl methyl ether and CX 2(X=H,F,Cl) take place primarily at α carbon of the benzyl group and the phenyl group promotes the C—H bond insertion by carbene at its neighboring α carbon more easily. [WT5HZ]展开更多
基金the Natural Science Foundation of Shandong Province(No.Y2006B420) for financial support for this work.
文摘The insertion reactions of germylene into C-Cl bond of 1-chorobenzene have been explored using density functional theory. Five germylene species have been chosen for systematically studying. All the stationary points were determined at the B3LYP/ 6-311＋G （d, p） level of the theory. The results show that, the smaller the AEsT of germylene, the lower the barrier height, and the electropositive substituents on the germylene can increase the reaction activity and exothermicity of insertion into C-Cl bond of 1- chorobenzene.
基金Supported by Financially Supported by the NUAA Fundamental Research Funds(No.NZ2013201)
文摘Knot insertion algorithm is one of the most important technologies of B-spline method. By inserting a knot the local prop- erties of B-spline curve and the control flexibility of its shape can be fiu＇ther improved, also the segmentation of the curve can be rea- lized. ECT spline curve is drew by the multi-knots spline curve with associated matrix in ECT spline space; Muehlbach G and Tang Y and many others have deduced the existence and uniqueness of the ECT spline function and developed many of its important properties .This paper mainly focuses on the knot insertion algorithm of ECT B-spline curve.It is the widest popularization of B-spline Behm algorithm and theory. Inspired by the Behm algorithm, in the ECT spline space, structure of generalized P61ya poly- nomials and generalized de Boor Fix dual functional, expressing new control points which are inserted after the knot by linear com- bination of original control vertex the single knot, and there are two cases, one is the single knot, the other is the double knot. Then finally comes the insertion algorithm of ECT spline curve knot. By application of the knot insertion algorithm, this paper also gives out the knot insertion algorithm of four order geometric continuous piecewise polynomial B-spline and algebraic trigonometric spline B-spline, which is consistent with previous results.
文摘The C—H bond insertion reactions between benzyl methyl ether and CX 2(X=H, F, Cl) have been studied by using density functional theory at B3LYP/6 31G* level. The potential barriers for the C—H bond insertions in methyl group of benzyl methyl ether are 123.3 kJ/mol(X=Cl) and 240.4 kJ/mol(X=F), and those in benzyl group are 37.5 kJ/mol(X=Cl) and 112.2 kJ/mol(X=F) respectively. No potential barriers are present in both the insertion reactions with methylene group. The C—H bond insertion reactions between benzyl methyl ether and CX 2(X=H,F,Cl) take place primarily at α carbon of the benzyl group and the phenyl group promotes the C—H bond insertion by carbene at its neighboring α carbon more easily. [WT5HZ]
