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Investigation of Chemical Bonding in In Situ Cryocrystallized Organometallic Liquids
Author(s) -
Sirohiwal Abhishek,
Hathwar Venkatesha R.,
Dey Dhananjay,
Chopra Deepak
Publication year - 2017
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.201700585
Subject(s) - cyclopentadienyl complex , chemistry , atoms in molecules , ligand (biochemistry) , organometallic chemistry , molecule , metal , density functional theory , group 2 organometallic chemistry , crystallography , computational chemistry , crystal structure , olefin fiber , crystal (programming language) , chemical physics , organic chemistry , catalysis , biochemistry , receptor , computer science , programming language
This Communication presents the crystal structure of the organometallic complexes (η 4 ‐1,3‐cyclohexadiene) iron tricarbonyl ( I ) and (methyl cyclopentadienyl) manganese tricarbonyl ( II ) which are both liquid at room temperature. The crystal structures were determined using a state‐of‐the‐art in situ cryocrystallization technique. The bonding features were elucidated using topological analysis of charge density in the framework of quantum theory of atoms in molecules (QTAIM) and theoretical charge density analysis (multipolar refinement), to decipher the metal–carbonyl, metal–olefin and metal–carbocyclic ligand interactions in these complexes. Complex I displayed a simultaneous interplay of a “synergic effect” (σ‐donation and π‐back‐bonding in the metal and an end‐on coordinated carbonyl interaction) as well as consistency with the Dewar–Chatt–Duncanson (DCD) model (metal and side‐on coordinated π‐ligand interactions).