title: Metastable isonitrosyl structure of the nitroprusside anion confirmed by nuclear inelastic scattering.
abstract: Nuclear inelastic scattering (NIS) measurements were performed on a guanidium nitroprusside ((CN(3)H(6))(2)[Fe(CN)(5)NO], GNP) monocrystal at 77 K after the sample was illuminated with blue light (450 nm) at 50 K to populate the two metastable states, MS(1) and MS(2), of the nitroprusside anion. A second measurement was performed at 77 K after warming up the illuminated crystal to 250 K where the metastable states decay to the groundstate. The measured spectra were compared with simulated NIS spectra that were calculated by using density functional methods. Comparison of measured and simulated spectra provides strong evidence for the isonitrosyl structure of the metastable MS(1) state proposed by Carducci et al. (Carducci, M. D.; Pressprich, M. R.; Coppens, P. J. Am. Chem. Soc. 1997, 119, 2669-2678).
authors.affiliation: Institut für Physik, Medizinische Universität zu Lübeck, Ratzeburger Allee 160, D-23538 Lübeck, Germany.
authors.forename: Hauke
authors.initials: H
authors.lastname: Paulsen
authors.forename: Ventzislav
authors.initials: V
authors.lastname: Rusanov
authors.forename: Rüdiger
authors.initials: R
authors.lastname: Benda
authors.forename: Christian
authors.initials: C
authors.lastname: Herta
authors.forename: Volker
authors.initials: V
authors.lastname: Schünemann
authors.forename: Christoph
authors.initials: C
authors.lastname: Janiak
authors.forename: Thomas
authors.initials: T
authors.lastname: Dorn
authors.forename: Aleksandr I
authors.initials: AI
authors.lastname: Chumakov
authors.forename: Heiner
authors.initials: H
authors.lastname: Winkler
authors.forename: Alfred X
authors.initials: AX
authors.lastname: Trautwein