Theoretical insights on the mechanism of alkene epoxidation by H2O2 with titanium silicalite

被引：74

作者：

Neurock, M ^{[1
]}

Manzer, LE ^{[1
]}

机构：

[1] DUPONT CO INC,CENT RES & DEV,EXPTL STN,WILMINGTON,DE 19880

来源：

CHEMICAL COMMUNICATIONS | 1996年 / 10期

关键词：

D O I：

10.1039/cc9960001133

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Ethlene preferentially attacks the oxygen closest to the titanium in HOO-Ti(OSiH3)(3)(MeOH) and HOO-TiL(3) (MeOH) cluster models of the active Ti-site in TS1 due to a substantially reduced electrostatic repulsion.

引用

页码：1133 / 1134

页数：2

共 14 条

[1] DENSITY FUNCTIONAL GAUSSIAN-TYPE-ORBITAL APPROACH TO MOLECULAR GEOMETRIES, VIBRATIONS, AND REACTION ENERGIES [J].

ANDZELM, J ;

WIMMER, E .

JOURNAL OF CHEMICAL PHYSICS, 1992, 96 (02) :1280-1303

[2] XANES AND EXAFS STUDY OF TITANIUM ALKOXIDES [J].

BABONNEAU, F ;

DOEUFF, S ;

LEAUSTIC, A ;

SANCHEZ, C ;

CARTIER, C ;

VERDAGUER, M .

INORGANIC CHEMISTRY, 1988, 27 (18) :3166-3172

[3] A MULTICENTER NUMERICAL-INTEGRATION SCHEME FOR POLYATOMIC-MOLECULES [J].

BECKE, AD .

JOURNAL OF CHEMICAL PHYSICS, 1988, 88 (04) :2547-2553

[4] REACTIONS OF TITANIUM SILICALITE WITH PROTIC MOLECULES AND HYDROGEN-PEROXIDE [J].

BELLUSSI, G ;

CARATI, A ;

CLERICI, MG ;

MADDINELLI, G ;

MILLINI, R .

JOURNAL OF CATALYSIS, 1992, 133 (01) :220-230

[5] EPOXIDATION OF LOWER OLEFINS WITH HYDROGEN-PEROXIDE AND TITANIUM SILICALITE [J].

CLERICI, MG ;

INGALLINA, P .

JOURNAL OF CATALYSIS, 1993, 140 (01) :71-83

[6] X-RAY-ABSORPTION SPECTROSCOPY OF N-CONTAINING MOLECULAR-SIEVES ETS-10, ALUMINUM-FREE TI-BETA, AND TS-1 [J].

DAVIS, RJ ;

LIU, Z ;

TABORA, JE ;

WIELAND, WS .

CATALYSIS LETTERS, 1995, 34 (1-2) :101-113

[7] CHARACTERIZATION OF TITANIA SILICALITES [J].

DEO, G ;

TUREK, AM ;

WACHS, IE ;

HUYBRECHTS, DRC ;

JACOBS, PA .

ZEOLITES, 1993, 13 (05) :365-373

[8] ELECTRONIC-STRUCTURE CALCULATIONS ON OCTANUCLEAR SILSESQUIOXANES AND ALUMINOSILSESQUIOXANES [J].

EARLEY, CW .

INORGANIC CHEMISTRY, 1992, 31 (07) :1250-1255

[9] STUDIES ON THE CATALYTIC-OXIDATION OF ALKANES AND ALKENES BY TITANIUM SILICATES [J].

KHOUW, CB ;

DARTT, CB ;

LABINGER, JA ;

DAVIS, ME .

JOURNAL OF CATALYSIS, 1994, 149 (01) :195-205

[10] INVESTIGATION OF THE STRUCTURE OF MICROPOROUS TI-SI MIXED OXIDES BY X-RAY, UV REFLECTANCE, FT-RAMAN, AND FT-IR SPECTROSCOPIES [J].

LIU, ZF ;

DAVIS, RJ .

JOURNAL OF PHYSICAL CHEMISTRY, 1994, 98 (04) :1253-1261

← 1 2 →