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Heterolytic Outer‐Sphere Cleavage of H 2 for the Reduction of N 2 in the Coordination Sphere of Transition Metals—A DFT Study
Author(s) -
Hölscher Markus,
Leitner Walter
Publication year - 2012
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.201202025
Subject(s) - frustrated lewis pair , heterolysis , lewis acids and bases , pincer movement , chemistry , coordination sphere , hydride , pincer ligand , frustration , molecule , ruthenium , crystallography , cleavage (geology) , transition metal , reduction (mathematics) , materials science , geometry , catalysis , condensed matter physics , physics , metal , organic chemistry , mathematics , fracture (geology) , composite material
Cleaved by frustration , an H 2 molecule inserts into the void between the components of the frustrated Lewis pair 1 , which consists of a dicationic ruthenium pincer complex as the Lewis acid and ( t Bu) 3 P as the Lewis base. The end‐on‐coordinated N 2 in 1 accepts the hydride, and this is the initial step, which could, in principle, lead to the complete reduction of N 2 to NH 3 .