Beyond Oxides: Nitride as a Ligand in a Neutral Ir IX NO 3  Molecule Bearing a Transition Metal at High Oxidation State | Zendy

Wolański Łukasz | Zendy; Domański Mateusz | Zendy; Grochala Wojciech | Zendy; Szarek Paweł | Zendy

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Beyond Oxides: Nitride as a Ligand in a Neutral Ir IX NO 3 Molecule Bearing a Transition Metal at High Oxidation State

Author(s) -

Wolański Łukasz,

Domański Mateusz,

Grochala Wojciech,

Szarek Paweł

Publication year - 2019

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.201902142

Subject(s) - iridium , nitride , molecule , transition metal , metal , oxidation state , cationic polymerization , chemistry , ligand (biochemistry) , crystallography , materials science , inorganic chemistry , polymer chemistry , organic chemistry , biochemistry , receptor , layer (electronics) , catalysis

Theoretical calculations utilizing relativistic ZORA Hamiltonian point to the conceivable existence of an IrNO 3 molecule in C 3 v geometry. This minimum is shown to correspond to genuine nonavalent iridium nitride trioxide, which is a neutral analogue of cationic [IrO 4 ] + species detected recently. Despite the presence of nitride anion, the molecule is protected by substantial barriers exceeding 200 kJ mol −1 against transformations leading, for example, to global minimum (O=) 2 Ir−NO, which contains metal at a lower formal oxidation state.

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