6533b838fe1ef96bd12a3ae7
RESEARCH PRODUCT
Spin- and phase transition in the spin crossover complex [Fe(ptz)6](BF4)2 studied by nuclear inelastic scattering of synchrotron radiation and by DFT calculations
Juliusz A. WolnyJuliusz A. WolnyAlfred X. TrautweinC. Matthias GrunertAleksandr I. ChumakovUlrich PonkratzHauke PaulsenLars H. BöttgerPhilipp GütlichJoachim KuszJoachim KuszV. RusanovV. Rusanovsubject
Phase transitionSpin statesChemistryGeneral Physics and AstronomyCrystal structureInelastic scatteringSpectral lineCrystallographysymbols.namesakeSpin crossoversymbolsPhysics::Chemical PhysicsPhysical and Theoretical ChemistrySpin (physics)Raman spectroscopydescription
Abstract Nuclear inelastic scattering (NIS) spectra of [Fe(ptz) 6 ](BF 4 ) 2 (ptz = 1- n -propyl-tetrazole) have been measured for five phases differing in spin state and crystallographic structure. Different spectral patterns have been found for the low-spin and high-spin phases and are described in terms of normal coordinate analysis of the complex molecule. For both low-spin and high-spin phases the conversion from ordered to disordered phase results in splitting of the observed NIS bands. Packing becomes visible in the NIS spectra via coupling of the Fe–N stretching vibrations with those of the terminal n -propyl groups. The DFT-based normal coordinate analysis also reveals the character of Raman markers.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2006-09-01 | Chemical Physics Letters |