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SC — MEH — MO calculations on lanthanide systems. II. Sm(Cp*) + , Sm(Cp*) 2+ , and the [Sm(Cp*)] 4 8+ tetrameter
Author(s) -
Boudreaux Edward A.,
Baxter Eric
Publication year - 1995
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560560864
Subject(s) - lanthanide , chemistry , metal , ion , crystallography , electron , physics , nuclear physics , organic chemistry
SC – MEH – MO calculations with quasi‐relativistic STOS , electron repulsion correlation, and configuration interaction ( QR – SCMEH – RCCI ) have been extended from the Sm(Cp*) 2 results initially reported to the ions Sm(Cp*) + , Sm(Cp*) 2+ , and the unique tetrameter [Sm(Cp*)] 4 8+ . The latter was synthesized and its structure characterized, with the Sm atoms bridged by N 2 H 2 2− , N 2 H 3 − , and NH 3 groups. The initial calculations have omitted the bridging lipnds, so as to test the possibility of Sm–Sm bonding since the distances are some 3.55 Å (about 0.05 Å shorter than in Sm metal). © 1995 John Wiley & Sons, Inc.