Premium
The Nonoctahedral Structures of d 0 , d 1 , and d 2 Hexamethyl Complexes
Author(s) -
Kaupp Martin
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(19980904)4:9<1678::aid-chem1678>3.0.co;2-n
Subject(s) - trigonal crystal system , octahedron , trigonal prismatic molecular geometry , crystallography , density functional theory , chemistry , materials science , crystal structure , computational chemistry
The unusual distorted trigonal‐prismatic structure reported recently for hexamethyltungsten is only the tip of the iceberg. None of the d 0 , d 1 , and d 2 hexamethyl complexes studied here with density functional theory has an octahedral structure. All of them prefer distorted or regular trigonal‐prismatic structures (depicted below). The electronic factors which control the structures of these systems are discussed, and spectroscopic predictions are made to facilitate the experimental characterization of the, as yet unknown, d 2 systems [Os(CH 3 ) 6 ] and [Ru(CH 3 ) 6 ].