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A Quantum Chemical Study of the Quintuple Bond between Two Chromium Centers in [PhCrCrPh]: trans ‐Bent versus Linear Geometry
Author(s) -
Brynda Marcin,
Gagliardi Laura,
Widmark PerOlof,
Power Philip P.,
Roos Björn O.
Publication year - 2006
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/anie.200600110
Subject(s) - bent molecular geometry , quantum chemical , chromium , molecular geometry , chemical bond , quantum , quantum chemistry , chemistry , geometry , bond length , mathematics , physics , quantum mechanics , computational chemistry , molecule , organic chemistry , supramolecular chemistry
High five : Multiconfigurational quantum chemical methods show that a quintuple bond is present between the two Cr I units in the model complex [PhCrCrPh]. The CrCr (1.75 Å) and CrPh (2.02 Å) bonds are shorter than those in the recently reported compound [Ar′CrCrAr′] (Ar′=2,6‐(2,6‐ i Pr 2 C 6 H 3 ) 2 C 6 H 3 ; 1.83 and 2.15 Å, respectively). This difference is attributed to the additional CrAr′ interactions.