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Open AccessFeature PaperArticle

Structural and Optical Properties of Metal-Nitrosyl Complexes

Laboratoire de Chimie Quantique, Institut de Chimie UMR7177 CNRS-Université de Strasbourg, 4 Rue Blaise Pascal, 67070 Strasbourg, France
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Author to whom correspondence should be addressed.
This article is dedicated to Dr. Jean-François Halet, an esteemed friend and colleague.
Academic Editor: Abdou Boucekkine
Molecules 2019, 24(20), 3638; https://doi.org/10.3390/molecules24203638
Received: 30 August 2019 / Revised: 30 September 2019 / Accepted: 2 October 2019 / Published: 9 October 2019
(This article belongs to the Special Issue Theoretical Study of Inorganic Complexes)
The electronic, structural and optical properties (including Spin–Orbit Coupling) of metal nitrosyl complexes [M(CN)5(NO)]2− (M = Fe, Ru or Os) are investigated by means of Density Functional Theory, TD-DFT and MS-CASPT2 based on an RASSCF wavefunction. The energy profiles connecting the N-bound (η1-N), O-bound (η1-O) and side-on (η2-NO) conformations have been computed at DFT level for the closed shell singlet electronic state. For each structure, the lowest singlet and triplet states have been optimized in order to gain insight into the energy profiles describing the conformational isomerism in excited states. The energetics of the three complexes are similar—with the N-bound structure being the most stable—with one exception, namely the triplet ground state of the O-bound isomer for the iron complex. The conformation isomerism is highly unfavorable in the S0 electronic state with the occurrence of two energy barriers higher than 2 eV. The lowest bands of the spectra are assigned to MLCTNO/LLCTNO transitions, with an increasing MLCT character going from iron to osmium. Two low-lying triplet states, T1 (MLCTNO/LLCTNO) and T2 (MLCTNO/ILNO), seem to control the lowest energy profile of the excited-state conformational isomerism. View Full-Text
Keywords: nitrosyl complexes; electronic structure; conformational isomerism; density functional theory; wavefunction approach nitrosyl complexes; electronic structure; conformational isomerism; density functional theory; wavefunction approach
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Daniel, C.; Gourlaouen, C. Structural and Optical Properties of Metal-Nitrosyl Complexes. Molecules 2019, 24, 3638.

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