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On the Stability of Trioxo(η 5 ‐Cyclopentadienyl) Compounds of Manganese, Technetium, and Rhenium : An ab initio SCF Study
Author(s) -
Szyperski Thomas,
Schwerdtfeger Peter
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.198912281
Subject(s) - rhenium , manganese , chemistry , ab initio , cyclopentadienyl complex , ab initio quantum chemistry methods , computational chemistry , radical , inorganic chemistry , molecule , organic chemistry , catalysis
An isolobal analogy exists between the radicals TcO 3 , ReO 3 , and CH 3 , but not between MnO 3 and CH 3 , according to ab initio SCF calculations. Consequently, compounds containing RTcO 3 and RReO 3 groups (where R is an organic or inorganic residue) should be stable. These results confirm calculations based on CpMO 3 ( 1 ), which predict positive force constants for M Tc or Re, but repulsion in the case M = Mn.