Theoretical study on the structure of the ground state and photo-induced metastable states of [M(CN)5NO]2− (M = Ru, Fe), and mechanism of the photo-rearrangement among them
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Takeshi Ishikawa
Abstract
In this note, we reviewed theoretical investigations of the photo-induced metastable states and discussed possible photo-rearrangement paths in [M(CN)5NO]2− (M = Fe and Ru). Using calculated results of ab initio multi-reference single and double excitation configuration interaction calculations with Davidson type quadruple correction (MRSDCI + Q) and those of density fuctional theory (DFT), we showed that the two metastable states (MS1 and MS2) were local minima of the electronic ground state potential surface. The theoretical calculations supported the experimental observation of the structure of the three isomers (GS, MS1 and MS2), relative stability of MS1 and MS2. We discussed the character of the lower electronic excited states and excitation energies of the three isomers of both compounds. Based on these results and excited state adiabatic potential energy surfaces, possible mechanism of photo-rearrangement among GS, MS1, and MS2 were discussed with the aid of our results on [Mn(CN)5NO]3− of which no photo-rearrangement has been reported.
© Oldenbourg Wissenschaftsverlag
Articles in the same Issue
- Preface: Photocrystallography
- Out-of-equilibrium charge density distribution of spin crossover complexes from steady-state photocrystallographic measurements: experimental methodology and results
- Light-induced phase separation (LIPS) into like-spin phases observed by Laue neutron diffraction on a single crystal of [Fe(ptz)6](BF4)2
- Neutron photocrystallography: simulation and experiment
- Static and time-resolved photocrystallographic studies in supramolecular solids
- State of the art and opportunities in probing photoinduced phase transitions in molecular materials by conventional and picosecond X-ray diffraction
- Real-time studies of reversible lattice dynamics by femtosecond X-ray diffraction
- Towards pump-probe resonant X-ray diffraction at femtosecond undulator sources
- Exploiting EXAFS and XANES for time-resolved molecular structures in liquids
- Home-based time-resolved photo small angle X-ray diffraction and its applications
- DFT study of crystalline nitrosyl compounds
- Theoretical study on the structure of the ground state and photo-induced metastable states of [M(CN)5NO]2− (M = Ru, Fe), and mechanism of the photo-rearrangement among them
- DFT study of metastable linkage isomers of six-coordinate ruthenium nitrosyl complexes
- Excited state isomerization in photochromic ruthenium complexes
- Applications of photocrystallography: a future perspective
Articles in the same Issue
- Preface: Photocrystallography
- Out-of-equilibrium charge density distribution of spin crossover complexes from steady-state photocrystallographic measurements: experimental methodology and results
- Light-induced phase separation (LIPS) into like-spin phases observed by Laue neutron diffraction on a single crystal of [Fe(ptz)6](BF4)2
- Neutron photocrystallography: simulation and experiment
- Static and time-resolved photocrystallographic studies in supramolecular solids
- State of the art and opportunities in probing photoinduced phase transitions in molecular materials by conventional and picosecond X-ray diffraction
- Real-time studies of reversible lattice dynamics by femtosecond X-ray diffraction
- Towards pump-probe resonant X-ray diffraction at femtosecond undulator sources
- Exploiting EXAFS and XANES for time-resolved molecular structures in liquids
- Home-based time-resolved photo small angle X-ray diffraction and its applications
- DFT study of crystalline nitrosyl compounds
- Theoretical study on the structure of the ground state and photo-induced metastable states of [M(CN)5NO]2− (M = Ru, Fe), and mechanism of the photo-rearrangement among them
- DFT study of metastable linkage isomers of six-coordinate ruthenium nitrosyl complexes
- Excited state isomerization in photochromic ruthenium complexes
- Applications of photocrystallography: a future perspective
