0000000000409919
AUTHOR
Lars H. Böttger
Tin-DNA complexes investigated by nuclear inelastic scattering of synchrotron radiation
Nuclear inelastic scattering (NIS) of synchrotron radiation has been used to investigate the dynamics of tin ions chelated by DNA. Theoretical NIS spectra have been simulated with the help of density functional theory (DFT) calculations using 12 models for different binding sites of the tin ion in (CH3)Sn(DNAPhosphate)2. The simulated spectra are compared with the measured spectrum of the tin-DNA complex.
Dynamics of Metal Centers Monitored by Nuclear Inelastic Scattering
Nuclear inelastic scattering of synchrotron radiation has been used now since 10 years as a tool for vibrational spectroscopy. This method has turned out especially useful in case of large molecules that contain a M\"ossbauer active metal center. Recent applications to iron-sulfur proteins, to iron(II) spin crossover complexes and to tin-DNA complexes are discussed. Special emphasis is given to the combination of nuclear inelastic scattering and density functional calculations.
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
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 characte…