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Di‐μ‐hydrido‐bis[1,3‐propanbis(dicyclohexylphosphin)]dinickel(NiNi) — Der Bindungszustand in einem Dreizentren‐Wasserstoff‐überbrückten NiNi‐System
Author(s) -
Barnett Bobby L.,
Krüger Carl,
Tsay YiHung,
Summerville Richard H.,
Hoffmann Roald
Publication year - 1977
Publication title -
chemische berichte
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.667
H-Index - 136
eISSN - 1099-0682
pISSN - 0009-2940
DOI - 10.1002/cber.19771101221
Subject(s) - chemistry , intramolecular force , dihedral angle , crystallography , molecule , diamagnetism , crystal structure , hydrogen , nickel , planar , stereochemistry , hydrogen bond , physics , organic chemistry , quantum mechanics , magnetic field , computer graphics (images) , computer science
Abstract The crystal structure of the title compound, [(C 6 H 11 ) 2 PCH 2 CH 2 CH 2 P(C 6 H 11 ) 2 NiH] 2 ( 1 ), has been determined from 4051 reflections and refined to a final R ‐value of 0.044. The positions of the hydrogen atoms (bridging and non‐bridging) have been determined from a difference Fourier synthesis. The molecular structure of the diamagnetic compound consists of subunits doubly‐bridged by hydrogen atoms. The NiNi and average NiH distances are 2.441 and 1.6 Å, respectively. In the solid state the two planes of the P 2 Ni units form a dihedral angle of 63.3°. Theoretical considerations predict a square‐planar structure for the idealized molecule with a soft potential energy surface for a twisting motion towards the observed geometry. The observed twist is the result of severe intramolecular repulsions between the cyclohexyl groups of the two P 2 Ni units.