[Zurück]

C. Knoll, D. Müller, P. Weinberger:
"The interpretation of experimental spectroscopic data in coordination chemistry using high performance computing";
Poster: ICAVS 8, Wien; 12.07.2015 - 17.07.2015; in: "ICAVS8 Abstracts Poster", (2015), ISBN: 978-3-200-04205-6; S. 632 - 633.

Vibrational and optical spectroscopy are well known as very useful tool for the characterization of iron(II) spin crossover compounds.1,2 With the program suite Gaussian09 rev.C using VSC-1 and VSC-3 theoretical molecular spectroscopy is carried out and compared to experimental data in the field of small molecule organic chemistry (i.e. tetrazole ligands) and the iron(II) coordination chemistry. Within our contribution some of these applications of high performance computing in inorganic coordination chemistry are presented.2

Fe(II) spin crossover compounds with tetrazole ligands (tz) occur in two possible spin states (LS: S=0; HS: S=2). The spin switching energy is within the range of the thermal energy, so it is possible to change the spin state by cooling or heating the compound.
Via theoretical calculations we are able to confirm experimental findings in the trend of the spin switching energy. Also spin-state dependent IR calculations are in good agreement with the variable temperature MIR/FIR spectroscopic data.

1 Weinberger P., Matthias G., (2004) Vibrational Spectroscopy 34(1), 175-186p.
2 Reissner M., Weinberger P., Wiesinger G., Hilscher G., Mereiter K., Linert W., (2009) Hyperfine Interactions, 191, 81-86p.
3 Gaussian 09, Revision C.01, M. J. Frisch et. al. Gaussian, Inc., Wallingford CT, (2010)

iron(II), spin crossover, vibrational spectroscopy, high performance computing

http://publik.tuwien.ac.at/files/PubDat_239841.pdf