The results of the nuclear inelastic scattering (NIS)/nuclear resonance vibrational spectroscopy (NRVS) for the powder spectra of dimeric [Fe 2 L 5(NCS) 4] (L = N-salicylidene-4-amino-1,2,4-triazole) complex are presented. This system is spin crossover (SCO) material tagged with a fluorophore that can sense or “feel” the SCO signal ripping through the molecular network and thereby providing an opportunity to register the SCO transition. The spectra have been measured for the low-spin and high-spin phases of the complex. The high-spin isomer reveals one broad band above 200 cm −1, while the low-spin one displays two intense bands in the range from 390 to 430 cm −1, accompanied by a number of weaker bands below this area and one at ca. 490 cm −1. A normal coordinate analysis based on density functional calculations yields the assignment of the spin marker bands to particular molecular modes. In addition the vibrational contribution to the spin transition has been estimated
Bodenthin Yves, Schwarz Guntram, Kurth Dirk G., Spin-Übergänge in supramolekularen Strukturen. Für Speicherbausteine von morgen?, 10.1002/ciuz.200800443
Linares Jorge, Codjovi Epiphane, Garcia Yann, Pressure and Temperature Spin Crossover Sensors with Optical Detection, 10.3390/s120404479
Jureschi Cătălin, Linares Jorge, Rotaru Aurelian, Ritti Marie, Parlier Michel, Dîrtu Marinela, Wolff Mariusz, Garcia Yann, Pressure Sensor via Optical Detection Based on a 1D Spin Transition Coordination Polymer, 10.3390/s150202388
Garcia Yann, Robert François, Naik Anil D., Zhou Guangyuan, Tinant Bernard, Robeyns Koen, Michotte Sébastien, Piraux Luc, Spin Transition Charted in a Fluorophore-Tagged Thermochromic Dinuclear Iron(II) Complex, 10.1021/ja205974q
Cheng Xin, Yang Qian, Gao Chen, Wang Bing-Wu, Shiga Takuya, Oshio Hiroki, Wang Zhe-Ming, Gao Song, Thermal and light induced spin crossover behavior of a dinuclear Fe(ii) compound, 10.1039/c5dt01755f
Rackwitz Sergej, Wolny Juliusz A., Muffler Kai, Achterhold Klaus, Rüffer Rudolf, Garcia Yann, Diller Rolf, Schünemann Volker, Vibrational properties of the polymeric spin crossover (SCO) Fe(ii) complexes [{Fe(4-amino-1,2,4-triazole)3}X2]n: a nuclear inelastic scattering (NIS), Raman and DFT study, 10.1039/c2cp41455d
Schäfer Ansgar, Horn Hans, Ahlrichs Reinhart, Fully optimized contracted Gaussian basis sets for atoms Li to Kr, 10.1063/1.463096
Schäfer Ansgar, Huber Christian, Ahlrichs Reinhart, Fully optimized contracted Gaussian basis sets of triple zeta valence quality for atoms Li to Kr, 10.1063/1.467146
Ronayne Kate L., Paulsen Hauke, Höfer Andreas, Dennis Andrew C., Wolny Juliusz A., Chumakov Aleksandr I., Schünemann Volker, Winkler Heiner, Spiering Hartmut, Bousseksou Azzedine, Gütlich Philipp, Trautwein Alfred X., McGarvey John J., Vibrational spectrum of the spin crossover complex [Fe(phen)2(NCS)2] studied by IR and Raman spectroscopy, nuclear inelastic scattering and DFT calculations, 10.1039/b610634j
Rackwitz Sergej, Klopper Wim, Schünemann Volker, Wolny Juliusz A., Quantification of intramolecular cooperativity in polynuclear spin crossover Fe(ii) complexes by density functional theory calculations, 10.1039/c3cp52240g
Bibliographic reference
Wolny, J. A. ; Garcia, Yann ; Fauss, I. ; Rackwitz, S. ; Schlage, K. ; et. al. Nuclear inelastic scattering study of a dinuclear iron(II) complex showing a direct spin transition. In: Hyperfine Interactions, Vol. 237, p. 65 (2016)