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DFT study of crystalline nitrosyl compounds
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Bernard Delley
Veröffentlicht/Copyright:
25. September 2009
Abstract
Nitrosyl linkage isomer compounds are investigated with density functional theory for realistic crystal structures. As compared to free anion models, significant differences are found for various properties. At the metastable state S1, a crystal environment contribution of 30–40 cm−1 to the red shift exists. The barrier against thermal decomposition of S1 in SNP is significantly lowered by 300 meV.
:
Received: 2007-August-17
Accepted: 2007-November-21
Published Online: 2009-9-25
Published in Print: 2008-5-1
© Oldenbourg Wissenschaftsverlag
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Artikel in diesem Heft
- 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
Schlagwörter für diesen Artikel
Density functional theory;
Nitrosyl compounds;
Metastable state;
Energy barrier
Artikel in diesem Heft
- 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
