HUMAN/COMPUTER INTERACTIVE ELUCIDATION OF REACTION-MECHANISMS - APPLICATION TO CATALYZED HYDROGENOLYSIS OF ETHANE

被引：32

作者：

VALDESPEREZ, RE ^{[1
]}

机构：

[1] CARNEGIE MELLON UNIV,CTR LIGHT MICROSCOPE IMAGING & BIOTECHNOL,PITTSBURGH,PA 15213

来源：

CATALYSIS LETTERS | 1994年 / 28卷 / 01期

关键词：

COMPUTER-AIDED ELUCIDATION; REACTION MECHANISMS; ETHANE HYDROGENOLYSIS;

D O I：

10.1007/BF00812472

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The computer program MECHEM is a tool for interactive elucidation of reaction mechanisms. Such programs confront severe combinatorial problems on complex multistep reactions, hence the practicality of these efforts is doubtful. We report the first evidence that MECHEM is successfully applicable to practical experimental problems, in this case, catalyzed hydrogenolysis of ethane.

引用

页码：79 / 87

页数：9

共 19 条

[1] COMPUTER-ASSISTED ANALYSIS IN ORGANIC-SYNTHESIS [J].

COREY, EJ ;

LONG, AK ;

RUBENSTEIN, SD .

SCIENCE, 1985, 228 (4698) :408-418

[2]

Dumesic JA, 1993, MICROKINETICS HETERO

[3] KINETIC SIMULATION OF HETEROGENEOUS CATALYTIC PROCESSES - ETHANE HYDROGENOLYSIS OVER SUPPORTED GROUP-VIII METALS [J].

GODDARD, SA ;

AMIRIDIS, MD ;

REKOSKE, JE ;

CARDONAMARTINEZ, N ;

DUMESIC, JA .

JOURNAL OF CATALYSIS, 1989, 117 (01) :155-169

[4] MECHANISM OF CATALYTIC HYDROGENOLYSIS OF ETHANE OVER NICKEL [J].

GUCZI, L ;

GUDKOV, BS ;

TETENYI, P .

JOURNAL OF CATALYSIS, 1972, 24 (02) :187-&

[5] KINETICS AND MECHANISM OF ETHANE HYDROGENOLYSIS ON SILICA-SUPPORTED PLATINUM AND PLATINUM IRON CATALYSTS [J].

GUDKOV, BS ;

GUCZI, L ;

TETENYI, P .

JOURNAL OF CATALYSIS, 1982, 74 (02) :207-215

[6] CAMEO - A PROGRAM FOR THE LOGICAL PREDICTION OF THE PRODUCTS OF ORGANIC-REACTIONS [J].

JORGENSEN, WL ;

LAIRD, ER ;

GUSHURST, AJ ;

FLEISCHER, JM ;

GOTHE, SA ;

HELSON, HE ;

PADERES, GD ;

SINCLAIR, S .

PURE AND APPLIED CHEMISTRY, 1990, 62 (10) :1921-1932

[7] CATALYST SYNTHESIS BY ANALOGY [J].

Rudd, Dale F. ;

Dumesic, James A. .

CATALYSIS TODAY, 1991, 10 (02) :147-165

[8]

Sinfelt J. H., 1973, ADV CATAL, V23, P91

[9]

SINFELT JH, 1969, CATALY REV, V3, P175

[10] ON THE CONCEPT OF STOICHIOMETRY OF REACTION-MECHANISMS [J].

VALDESPEREZ, RE .

JOURNAL OF PHYSICAL CHEMISTRY, 1991, 95 (12) :4918-4921

← 1 2 →