Reaction mechanisms of transition metal catalyzed processes

Christian Boehme; Stefan Dapprich; Dirk Deubel; Ulrich Pidun; Martin Stahl; Ralf Stegmann; Gernot Frenking

doi:10.1021/bk-1999-0721.ch009

Reaction mechanisms of transition metal catalyzed processes

Christian Boehme, Stefan Dapprich, Dirk Deubel, Ulrich Pidun, Martin Stahl, Ralf Stegmann, Gernot Frenking

University of Marburg

Research output: Contribution to journal › Article › peer-review

5 Scopus citations

Abstract

This chapter gives a summary of four different projects in which the reaction mechanisms of transition metal homogeneously catalyzed reactions have been studied with quantum chemical methods. The geometries of the reacting agents, intermediates and transition states are optimized at the DFT level of theory (B3LYP) using relativistic effective core potentials for the metals and valence basis set of DZ+P quality.

Original language	English
Pages (from-to)	114-127
Number of pages	14
Journal	ACS Symposium Series
Volume	721
DOIs	https://doi.org/10.1021/bk-1999-0721.ch009
State	Published - 1999
Externally published	Yes

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title = "Reaction mechanisms of transition metal catalyzed processes",

abstract = "This chapter gives a summary of four different projects in which the reaction mechanisms of transition metal homogeneously catalyzed reactions have been studied with quantum chemical methods. The geometries of the reacting agents, intermediates and transition states are optimized at the DFT level of theory (B3LYP) using relativistic effective core potentials for the metals and valence basis set of DZ+P quality.",

author = "Christian Boehme and Stefan Dapprich and Dirk Deubel and Ulrich Pidun and Martin Stahl and Ralf Stegmann and Gernot Frenking",

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AU - Boehme, Christian

AU - Dapprich, Stefan

AU - Deubel, Dirk

AU - Pidun, Ulrich

AU - Stahl, Martin

AU - Stegmann, Ralf

AU - Frenking, Gernot

PY - 1999

Y1 - 1999

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AB - This chapter gives a summary of four different projects in which the reaction mechanisms of transition metal homogeneously catalyzed reactions have been studied with quantum chemical methods. The geometries of the reacting agents, intermediates and transition states are optimized at the DFT level of theory (B3LYP) using relativistic effective core potentials for the metals and valence basis set of DZ+P quality.

UR - http://www.scopus.com/inward/record.url?scp=0041912729&partnerID=8YFLogxK

U2 - 10.1021/bk-1999-0721.ch009

DO - 10.1021/bk-1999-0721.ch009

M3 - 文章

AN - SCOPUS:0041912729

SN - 0097-6156

VL - 721

SP - 114

EP - 127

JO - ACS Symposium Series

JF - ACS Symposium Series

ER -

Reaction mechanisms of transition metal catalyzed processes

Abstract

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