MOLECULAR-ORBITAL STUDY OF MOLECULAR NITROGEN-FIXATION

被引：6

作者：

NAGY, LT ^{[1
]}

PELIKAN, P ^{[1
]}

LISKA, M ^{[1
]}

HARING, M ^{[1
]}

CEPPAN, M ^{[1
]}

BREZA, M ^{[1
]}

机构：

[1] SLOVAK UNIV TECHNOL BRATISLAVA, FAC CHEM TECHNOL, CS-88037 BRATISLAVA, CZECHOSLOVAKIA

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 1979年 / 16卷 / 03期

关键词：

D O I：

10.1002/qua.560160307

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 model systems of molecular nitrogen fixation [N2 + H]⋅, [N2 + H]+, [N2 + H]−, [N2 + H2], [N2 + H2]+, and [N2 + H2]− were studied by the semiempirical INDO method. The study was based on the formal analogy between the catalytic reactions and the photochemical, radical, and ionic reactions on the other side. Symmetrical and donor‐acceptor properties of necessary catalytic systems were proposed using the dependence of energy characteristics and electron structure on reaction coordinate. On the basis of this MO study we have proposed the appropriate symmetry types of catalysts for each of acceptable models of nitrogen fixation. For one of the proposed systems there was realised a model MO computation with explicit inclusion of atoms of transition metals (Fe, V). Copyright © 1979 John Wiley & Sons, Inc.

引用

页码：485 / 500

页数：16

共 25 条

[11]

HARDY RWF, 1965, SCIENCE, V147, P310

[12] SELECTION RULES FOR CONCERTED CYCLOADDITION REACTIONS [J].

HOFFMANN, R ;

WOODWARD, RB .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1965, 87 (09) :2046-&

[13] THE ELECTRONIC SPECTRA OF AROMATIC MOLECULES .4. EXCITED STATES OF ODD ALTERNANT HYDROCARBON RADICALS AND IONS [J].

LONGUETHIGGINS, HC ;

POPLE, JA .

PROCEEDINGS OF THE PHYSICAL SOCIETY OF LONDON SECTION A, 1955, 68 (07) :591-600

[14]

MANGO FD, 1973, FORTSCHR CHEM FORSCH, V41, P39

[15] STUDY OF REACTION-MECHANISMS BY SEMIEMPIRICAL METHODS .1. OPTIMIZATION OF GEOMETRY OF MOLECULE IN FRAMEWORK OF A SINGLE CALCULATION OF ENERGY FUNCTION [J].

PANCIR, J .

THEORETICA CHIMICA ACTA, 1973, 29 (01) :21-28

[16]

PEARSON RG, 1970, CHEM ENG NEWS, V48, P6

[17]

PEARSON RG, 1973, TOP CURR CHEM, V41, P75

[18] MO STUDY OF MOLECULAR NITROGEN-FIXATION .1. MODEL SYSTEMS - [N2+H], [N2+H]+, [N2+H]- [J].

PELIKAN, P ;

HARING, M ;

CEPPAN, M ;

BREZA, M ;

LISKA, M ;

TURINAGY, L .

JOURNAL OF MOLECULAR CATALYSIS, 1979, 5 (05) :349-362

[19]

PELIKAN P, J MOL CATAL

[20] APPROXIMATE SELF-CONSISTENT MOLECULAR-ORBITAL THEORY .5. INTERMEDIATE NEGLECT OF DIFFERENTIAL OVERLAP [J].

POPLE, JA ;

BEVERIDGE, DL ;

DOBOSH, PA .

JOURNAL OF CHEMICAL PHYSICS, 1967, 47 (06) :2026-+

← 1 2 3 →