On the Stability of Trioxo(η 5  ‐Cyclopentadienyl) Compounds of Manganese, Technetium, and Rhenium : An ab initio SCF Study | Zendy

Szyperski Thomas | Zendy; Schwerdtfeger Peter | Zendy

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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.

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