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[(Cp*RuCl) 2 ( μ ‐Cl) 2 ]: Bond‐Stretch or Spin‐State Isomerism?
Author(s) -
McGrady John E.
Publication year - 2000
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/1521-3773(20000901)39:17<3077::aid-anie3077>3.0.co;2-b
Subject(s) - bistability , spin (aerodynamics) , state (computer science) , symmetry (geometry) , chemistry , crystallography , density functional theory , spin states , physics , computational chemistry , thermodynamics , quantum mechanics , mathematics , inorganic chemistry , geometry , algorithm
Broken‐symmetry density functional theory shows that there is no intrinsic link between the change in structure and the change in spin state shown by [(Cp*RuCl) 2 ( μ ‐Cl) 2 ]. The bistability observed in this complex should therefore be regarded as an example of bond‐stretch isomerism, rather than spin‐state isomerism [Eq. (1)]. Cp*=C 5 Me 5 .