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Monohapto versus Dihapto CO 2 Coordination in Bis(amine)Ni 0 Complexes: A CAS‐SCF Study
Author(s) -
Dedieu Alain,
Ingold Florent
Publication year - 1989
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.198916941
Subject(s) - diradical , ab initio , ethylene , character (mathematics) , ground state , amine gas treating , chemistry , computational chemistry , coupling (piping) , catalysis , crystallography , materials science , physics , atomic physics , organic chemistry , mathematics , excited state , singlet state , geometry , metallurgy
η I ‐O‐coordinated CO 2 is thought to characterize the intermediate in Ni 0 ‐catalyzed coupling of CO 2 with unsaturated compounds such as ethylene. This is the conclusion derived from a sophisticated ab initio calculation on [Ni(NH 3 ) 2 (CO 2 )], on the basis of which the η 1 ‐O structure A is only 1.3 kcal mol −1 higher in energy than the ground state structure B despite considerable diradical character.