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A Molecular Orbital Rationalization of Ligand Effects in N2 Activation

Date

Authors

Ariafard, Alireza

Brookes, Nigel J

Stranger, Robert

Yates, Brian F

Publisher

Wiley-VCH Verlag GMBH

Abstract

Molecular orbital theory has been used to study a series of [(μ-N 2)-{ML3}2] complexes as models for dinitrogen activation, with M = Mo, Ta, W, Re and L = NH2, PH2, AsH2, SbH2 and N(BH2)2. The main aims of this study have been to provide a thorough elect

Keywords

Keywords: Molecular modeling; Density functional calculations; Ligand rotation; Molecular orbital theory; Nitrogen activation; Reaction mechanisms; Molecular orbitals Density functional calculations; Ligand rotation; Molecular orbital theory; Nitrogen activation; Reaction mechanisms

URI

http://hdl.handle.net/1885/38741

Collections

Open Access Research

Source

Chemistry, A European Journal

Type

Journal article

DOI

10.1002/chem.200800235

Restricted until

2037-12-31

Downloads

File

Description

01_Ariafard_A_Molecular_Orbital_2008.pdf (447.46 KB)