Steric Effects on Dinitrogen Cleavage by Three-Coordinate Molybdenum(IH) Complexes: A Molecular Mechanics Study

Jutta Hahn; Clark R. Landis; Vladimir A. Nasluzov; Konstantin M. Neyman; Notker Rösch

doi:10.1021/ic961466e

Steric Effects on Dinitrogen Cleavage by Three-Coordinate Molybdenum(IH) Complexes: A Molecular Mechanics Study

Jutta Hahn
, Clark R. Landis
, Vladimir A. Nasluzov
, Konstantin M. Neyman
, Notker Rösch

Professur für Theoretische Chemie (2008 — 2024)

Technische Universität München
University of Wisconsin-Madison
Institute of Chemistry and Chemical Technology of the Siberian Branch of the RAS

Publikation: Beitrag in Fachzeitschrift › Artikel › Begutachtung

33 Zitate (Scopus)

Abstract

The universal force field approach is used to investigate the steric demand in nitrogen molecule cleavage by three-coordinate molybdenum complexes MoL₃ of different ligund types L (L = NH₂, NMe₂, N(mesityl)(tertbutyl). O(tert-butyl), Me, tert-butyl, neopentyl). Calculated geometries of the intermediates L₃Mo-N₂-MoL₃, of the products L₃MoN, and of the undersifable side product dimers L₃MoMoL₃ are presented. The primary role of ligand sterics appears to be the prevention of dimerization of MoL₃ monomers.

Originalsprache	Englisch
Seiten (von - bis)	3947-3951
Seitenumfang	5
Fachzeitschrift	Inorganic Chemistry
Jahrgang	36
Ausgabenummer	18
DOIs	https://doi.org/10.1021/ic961466e
Publikationsstatus	Veröffentlicht - 1997

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title = "Steric Effects on Dinitrogen Cleavage by Three-Coordinate Molybdenum(IH) Complexes: A Molecular Mechanics Study",

abstract = "The universal force field approach is used to investigate the steric demand in nitrogen molecule cleavage by three-coordinate molybdenum complexes MoL3 of different ligund types L (L = NH2, NMe2, N(mesityl)(tertbutyl). O(tert-butyl), Me, tert-butyl, neopentyl). Calculated geometries of the intermediates L3Mo-N2-MoL3, of the products L3MoN, and of the undersifable side product dimers L3MoMoL3 are presented. The primary role of ligand sterics appears to be the prevention of dimerization of MoL3 monomers.",

author = "Jutta Hahn and Landis, \{Clark R.\} and Nasluzov, \{Vladimir A.\} and Neyman, \{Konstantin M.\} and Notker R{\"o}sch",

year = "1997",

doi = "10.1021/ic961466e",

language = "English",

volume = "36",

pages = "3947--3951",

journal = "Inorganic Chemistry",

issn = "0020-1669",

publisher = "American Chemical Society",

number = "18",

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T1 - Steric Effects on Dinitrogen Cleavage by Three-Coordinate Molybdenum(IH) Complexes

T2 - A Molecular Mechanics Study

AU - Hahn, Jutta

AU - Landis, Clark R.

AU - Nasluzov, Vladimir A.

AU - Neyman, Konstantin M.

AU - Rösch, Notker

PY - 1997

Y1 - 1997

N2 - The universal force field approach is used to investigate the steric demand in nitrogen molecule cleavage by three-coordinate molybdenum complexes MoL3 of different ligund types L (L = NH2, NMe2, N(mesityl)(tertbutyl). O(tert-butyl), Me, tert-butyl, neopentyl). Calculated geometries of the intermediates L3Mo-N2-MoL3, of the products L3MoN, and of the undersifable side product dimers L3MoMoL3 are presented. The primary role of ligand sterics appears to be the prevention of dimerization of MoL3 monomers.

AB - The universal force field approach is used to investigate the steric demand in nitrogen molecule cleavage by three-coordinate molybdenum complexes MoL3 of different ligund types L (L = NH2, NMe2, N(mesityl)(tertbutyl). O(tert-butyl), Me, tert-butyl, neopentyl). Calculated geometries of the intermediates L3Mo-N2-MoL3, of the products L3MoN, and of the undersifable side product dimers L3MoMoL3 are presented. The primary role of ligand sterics appears to be the prevention of dimerization of MoL3 monomers.

UR - https://www.scopus.com/pages/publications/0000997559

U2 - 10.1021/ic961466e

DO - 10.1021/ic961466e

M3 - Article

AN - SCOPUS:0000997559

SN - 0020-1669

VL - 36

SP - 3947

EP - 3951

JO - Inorganic Chemistry

JF - Inorganic Chemistry

IS - 18

ER -

Steric Effects on Dinitrogen Cleavage by Three-Coordinate Molybdenum(IH) Complexes: A Molecular Mechanics Study

Abstract

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