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Alternatives to the CO Ligand: Coordination of the Isolobal Analogues BF, BNH 2 , BN(CH 3 ) 2 , and BO − in Mono‐ and Binuclear First‐Row Transition Metal Complexes
Author(s) -
Ehlers Andreas W.,
Baerends Evert Jan,
Bickelhaupt F. Matthias,
Radius Udo
Publication year - 1998
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/(sici)1521-3765(19980210)4:2<210::aid-chem210>3.0.co;2-t
Subject(s) - steric effects , transition metal , chemistry , ligand (biochemistry) , boron , density functional theory , crystallography , atom (system on chip) , metal , coordination complex , organometallic chemistry , computational chemistry , chemical stability , group 2 organometallic chemistry , stereochemistry , molecule , catalysis , crystal structure , organic chemistry , receptor , biochemistry , computer science , embedded system
Why are ligands BE (BF, BO − , BNR 2 ) so rare in organometallic chemistry? They are isolobal to CO and coordinate through the boron atom. Are they, therefore, unstable? Certainly not. We show, by means of density functional theory, that transition metal–BE complexes are thermodynamically stable, viable targets for synthetic chemistry. However, the mononuclear [M(CO) n (BE)] complex may suffer from a low kinetic stability. Steric and electronic effects make this problem much less severe in binuclear metal complexes, such as [Mn 2 (Cp) 2 (CO) 4 (BE)] and [Fe 2 (CO) 8 (BE)] (see right: E = F, O, NR 2 ).