ELECTRONIC-STRUCTURE OF TETRAHEDRAL CARBONYLS AND DINITROGEN COMPLEXES OF NICKEL, COBALT, AND IRON AS CALCULATED BY THE MULTIPLE-SCATTERING METHOD

被引：25

作者：

BRAGA, M ^{[1
]}

LARSSON, S ^{[1
]}

LEITE, JR ^{[1
]}

机构：

[1] UPPSALA UNIV,DEPT QUANTUM CHEM,S-75120 UPPSALA,SWEDEN

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 1979年 / 101卷 / 14期

关键词：

D O I：

10.1021/ja00508a026

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A comparative study of the isoelectronic complexes Ni(CO)4, Co(CO)4-, Fe(CO)42-, Ni(N2)4, Co(N2)4-, and Fe(N2)42- is made by the multiple scattering Xa method. The results show clearly a back-donation which increases in the series Ni, Co, Fe in good correlation with the decrease of the N2 and CO stretching frequencies. The back-donation is of about the same magnitude for the carbonyl and dinitrogen complexes for a given metal. The larger stability of the carbonyls is ascribed to a stronger bonding via 4s and 4p orbitals. © 1979, American Chemical Society. All rights reserved.

引用

页码：3867 / 3873

页数：7

共 29 条

[1] THEORETICAL-STUDY OF STRUCTURES AND BINDING PROPERTIES OF NICKEL TETRACARBONYL, IRON PENTACARBONYL, AND DIIRON AND DICOBALT HEXACARBONYL ACETYLENES [J].