STRUCTURES AND FOND ENERGIES OF THE TRANSITION-METAL CARBONYLS M(CO)(5) (M=FE, RU, OS) AND M(CO)(4) (M=NI, PD, PT)

被引：108

作者：

EHLERS, AW ^{[1
]}

FRENKING, G ^{[1
]}

机构：

[1] UNIV MARBURG,FACHBEREICH CHEM,D-35032 MARBURG,GERMANY

来源：

ORGANOMETALLICS | 1995年 / 14卷 / 01期

关键词：

D O I：

10.1021/om00001a058

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

The equilibrium geometries of the transition-metal carbonyls M(CO)(n) (M = Fe, Ru, Os; n = 4, 5) and M(CO), (M = Ni, Pd, Pt; n = 3, 4) are calculated at the MP2 level using effective core potentials for the metals and 6-31G(d) basis sets for C and O. The first ligand dissociation energies of the saturated metal carbonyls are theoretically predicted using the coupled duster theory (CCSD(T)) approach. The calculated dissociation energies Delta H-298 (Fe-(CO)(5), 46.5 kcal/mol; Ru(CO)5, 30.9 kcal/mol; Os(CO)(5), 42.4 kcal/mol; Ni(CO)(4), 24.4 kcal/ mol; Pd(CO)(4), 9.6 kcal/mol; Pt(CO)(4), 13.0 kcal/mol) indicate that the second-row transition elements have the weakest carbonyl bond.

引用

页码：423 / 426

页数：4

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