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SCMEH‐MO calculations on lanthanide systems. III. Ln(CO) 6 , Ln(OC) 6 (Ln = Nd, Sm)
Author(s) -
Boudreaux Edward A.
Publication year - 1996
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/(sici)1097-461x(1996)60:7<1673::aid-qua49>3.0.co;2-#
Subject(s) - lanthanide , samarium , electronic structure , chemistry , transition metal , metal , crystallography , atomic physics , inorganic chemistry , computational chemistry , physics , catalysis , organic chemistry , ion
The SCMEH‐MO method with average relativistic and spin‐orbit effects has recently been applied to study the electronic structure and bonding in samarium pentamethylcyclopentadienyls. In this report the same approach has been utilized in studying the electronic structures of Nd and Sm hexacarbonyls. In contrast to the stable transition metal d ‐block carbonyls, these lanthanide carbonyls are found to be quite unstable. These findings are based on calculated electronic structures and bond energies. © 1996 John Wiley & Sons, Inc.