A multidimensional driver for quantum chemistry program MOPAC

被引：8

作者：

Cernohorsky, M ^{[1
]}

Kuty, M ^{[1
]}

Koca, J ^{[1
]}

机构：

[1] MASARYK UNIV,FAC SCI,DEPT ORGAN CHEM,CS-61137 BRNO,CZECH REPUBLIC

来源：

COMPUTERS & CHEMISTRY | 1997年 / 21卷 / 01期

关键词：

semiempirical method; energy surface; reaction path; Diels-Alder reaction of ethene and butadiene; t-butyl halide;

D O I：

10.1016/S0097-8485(96)00004-6

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A method has been developed that is able to control multidimensional linear driving along potential energy hypersurfaces. All the internal coordinates, bond lengths, angles, and dihedral angles may be driven. The method serves for providing fast starting inspection of reaction and conformational pathways, as well as for the estimation of transition states. The method has been implemented as a part of the semiempirical quantum chemistry program MOPAC. It is activated by the key word DRIVER. The method has been tested on the Diels-Alder reaction of ethene and butadiene. Also some examples on t-butyl halides are discussed. Copyright (C) 1996 Elsevier Science Ltd

引用

页码：35 / 44

页数：10

共 15 条

[1] MC-SCF STUDY OF THE DIELS-ALDER REACTION BETWEEN ETHYLENE AND BUTADIENE
BERNARDI, F
BOTTONI, A
FIELD, MJ
GUEST, MF
HILLIER, IH
ROBB, MA
VENTURINI, A
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1988, 110 (10) : 3050 - 3055
[2] STEREOSELECTIVITY AND REGIOSELECTIVITY IN DIELS-ALDER REACTIONS STUDIED BY INTERMOLECULAR PERTURBATION-THEORY
CRAIG, SL
STONE, AJ
[J]. JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS, 1994, 90 (12): : 1663 - 1668
[3] LOCATION OF TRANSITION-STATES IN REACTION-MECHANISMS
DEWAR, MJS
HEALY, EF
STEWART, JJP
[J]. JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS II, 1984, 80 : 227 - 233
[4] Eyring H, 1931, Z PHYS CHEM B-CHEM E, V12, P279
[5] A FORMULATION OF REACTION COORDINATE
FUKUI, K
[J]. JOURNAL OF PHYSICAL CHEMISTRY, 1970, 74 (23) : 4161 - &
[6] JORGENSEN LW, 1989, J AM CHEM SOC, V111, P9172
[7] KELLEY C, 1986, GNUPLOT INTERACTIVE
[8] COMPUTER-PROGRAM CICADA - TRAVELING ALONG CONFORMATIONAL POTENTIAL-ENERGY HYPERSURFACE
KOCA, J
[J]. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 1994, 114 : 13 - 24
[9] A MATHEMATICAL-MODEL OF THE LOGICAL STRUCTURE OF CHEMISTRY - A BRIDGE BETWEEN THEORETICAL AND EXPERIMENTAL CHEMISTRY AND A GENERAL TOOL FOR COMPUTER-ASSISTED MOLECULAR DESIGN .2. CONFORMATIONAL AND REACTION CHANGES
KOCA, J
[J]. THEORETICA CHIMICA ACTA, 1991, 80 (01): : 51 - 62
[10] A MATHEMATICAL-MODEL OF THE LOGICAL STRUCTURE OF CHEMISTRY - A BRIDGE BETWEEN THEORETICAL AND EXPERIMENTAL CHEMISTRY AND A GENERAL TOOL FOR COMPUTER-ASSISTED MOLECULAR DESIGN .1. AN ABSTRACT MODEL
KOCA, J
[J]. THEORETICA CHIMICA ACTA, 1991, 80 (01): : 29 - 50

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