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[Cu(η 2 ‐H 2 )Cl], a Model Compound for H 2 Complexes. Ab Initio Calculations and Identification by IR Spectroscopy
Author(s) -
Plitt Harald S.,
Bär Michael R.,
Ahlrichs Reinhart,
Schnöckel Hansgeorg
Publication year - 1991
Publication title -
angewandte chemie international edition in english
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 0570-0833
DOI - 10.1002/anie.199108321
Subject(s) - ab initio , spectroscopy , infrared spectroscopy , chemistry , ab initio quantum chemistry methods , computational chemistry , monomer , crystallography , hydrogen bond , argon , materials science , molecule , physics , organic chemistry , polymer , quantum mechanics
It cannot be simpler! This applies, however, to the structure of the title compound rather than to the experimental conditions under which it is prepared. This prototype for complexes with side‐on H 2 bonding was formed by cocondensation of monomeric CuCl with H 2 in an argon matrix and unambiguously characterized by IR spectroscopy. In such simple systems the ab initio calculations can almost take the place of experiment—they also clearly favor the side‐on coordination of the H 2 ligand and predict the surprisingly high energy of formation (93 kJ mol −1 ).