Beyond Oxides: Nitride as a Ligand in a Neutral IrIXNO3 Molecule Bearing a Transition Metal at High Oxidation State期刊界 All Journals 搜尽天下杂志传播学术成果专业期刊搜索期刊信息化学术搜索

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Beyond Oxides: Nitride as a Ligand in a Neutral IrIXNO3 Molecule Bearing a Transition Metal at High Oxidation State

Authors:	Dr Łukasz Wolański Mateusz Domański Prof Wojciech Grochala Dr Paweł Szarek

Institution:	1. Centre of New Technologies, University of Warsaw, S. Banacha 2c, 02-097 Warsaw, Poland;2. Centre of New Technologies, University of Warsaw, S. Banacha 2c, 02-097 Warsaw, Poland Faculty of Chemistry, Warsaw University of Technology, Noakowskiego 3, 00-664 Warsaw, Poland

Abstract:	Theoretical calculations utilizing relativistic ZORA Hamiltonian point to the conceivable existence of an IrNO₃ molecule in C_3v geometry. This minimum is shown to correspond to genuine nonavalent iridium nitride trioxide, which is a neutral analogue of cationic IrO₄]⁺ 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=)₂Ir−NO, which contains metal at a lower formal oxidation state.

Keywords:	density functional calculations formal oxidation state high oxidation states iridium nitrides