Beyond Oxides: Nitride as a Ligand in a Neutral IrIXNO3 Molecule Bearing a Transition Metal at High Oxidation State
作者： Łukasz Wolański , Mateusz Domański , Wojciech Grochala , Paweł Szarek
关键词: Iridium 、 Nitride 、 Crystallography 、 Chemistry 、 Trioxide 、 Metal 、 Oxidation state 、 Ion 、 Transition metal 、 Molecule
摘要: Theoretical calculations utilizing relativistic ZORA Hamiltonian point to the conceivable existence of an IrNO3 molecule in C3v geometry. This minimum is shown correspond genuine nonavalent iridium nitride trioxide, which a neutral analogue cationic [IrO4 ]+ species detected recently. Despite presence anion, protected by substantial barriers exceeding 200 kJ mol-1 against transformations leading, for example, global (O=)2 Ir-NO, contains metal at lower formal oxidation state.
sci-hub.se 参考文章(54)
S. Riedel, High-Valent Fluorides and Fluoro-Oxidizers Reference Module in Chemistry, Molecular Sciences and Chemical Engineering#R##N#Comprehensive Inorganic Chemistry II (Second Edition)#R##N#From Elements to Applications. ,vol. 2, pp. 187- 221 ,(2013) , 10.1016/B978-0-08-097774-4.00208-4
Wojciech Grochala, On Chemical Bonding Between Helium and Oxygen Polish Journal of Chemistry. ,vol. 83, pp. 87- 122 ,(2009)
R.F. Nalewajski, A. Michalak, J. Mrozek, EXPLORING BONDING PATTERNS OF MOLECULAR SYSTEMS USING QUANTUM MECHANICAL BOND MULTIPLICITIES Polish Journal of Chemistry. ,vol. 72, pp. 1779- 1791 ,(1998)
Wei Huang, Pekka Pyykkö, Jun Li, Is Octavalent Pu(VIII) Possible? Mapping the Plutonium Oxyfluoride Series PuOnF8–2n (n = 0–4) Inorganic Chemistry. ,vol. 54, pp. 8825- 8831 ,(2015) , 10.1021/ACS.INORGCHEM.5B01540
Andrey Yu. Rogachev, Mao-sheng Miao, Gabriel Merino, Roald Hoffmann, Molecular CsF5 and CsF2 Angewandte Chemie. ,vol. 54, pp. 8275- 8278 ,(2015) , 10.1002/ANIE.201500402
Roman F. Nalewajski, Janusz Mrozek, Modified valence indices from the two‐particle density matrix International Journal of Quantum Chemistry. ,vol. 51, pp. 187- 200 ,(1994) , 10.1002/QUA.560510403
Markus Reiher, Alexander Wolf, Exact decoupling of the Dirac Hamiltonian. II. The generalized Douglas-Kroll-Hess transformation up to arbitrary order. Journal of Chemical Physics. ,vol. 121, pp. 10945- 10956 ,(2004) , 10.1063/1.1818681
Roman F. Nalewajski, Janusz Mrozek, Grzegorz Mazur, Quantum chemical valence indices from the one-determinantal difference approach Canadian Journal of Chemistry. ,vol. 74, pp. 1121- 1130 ,(1996) , 10.1139/V96-126
Pekka Pyykkoe, Jian Li, Nino Runeberg, Quasirelativistic Pseudopotential Study of Species Isoelectronic to Uranyl and the Equatorial Coordination of Uranyl The Journal of Physical Chemistry. ,vol. 98, pp. 4809- 4813 ,(1994) , 10.1021/J100069A007
John D. Watts, Jürgen Gauss, Rodney J. Bartlett, Coupled‐cluster methods with noniterative triple excitations for restricted open‐shell Hartree–Fock and other general single determinant reference functions. Energies and analytical gradients Journal of Chemical Physics. ,vol. 98, pp. 8718- 8733 ,(1993) , 10.1063/1.464480