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A Theoretical Investigation of the Nonrigid Six‐Coordinate Compounds [Mo(R)F 5 ], [W(R)F 5 ], and Related Compounds
Author(s) -
Santiso Quiñones Gustavo,
Seppelt Konrad
Publication year - 2006
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/chem.200500248
Subject(s) - octahedron , trigonal prismatic molecular geometry , trigonal crystal system , crystallography , ground state , molecule , chemistry , physics , crystal structure , atomic physics , organic chemistry
Density functional calculations for [M(CH 3 )F 5 ], [M(CF 3 )F 5 ], [M(CH 3 S)F 5 ], and [M(CF 3 S)F 5 ] (M=Mo, W) show that they are expected to be nonrigid molecules, with energy barriers for the octahedral–trigonal‐prismatic interchange as low as 7.2 kJ mol −1 . The ground state for the CH 3 and CF 3 compounds is trigonal prismatic, for the CH 3 S and CF 3 S compounds, (distorted) octahedral. All calculated compounds [M(C 6 F 5 ) n F 6− n ] (M=Mo, W) have a trigonal‐prismatic ground state, whereas the situation for [M(C 6 H 5 ) n F 6− n ] (M=Mo, W) is more complex.