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Université de Fribourg

Ligand electronic parameters as a measure of the polarization of the C≡O bond in [M(CO)(x)L(y)]n complexes and of the relative stabilization of [M(CO)(x)L(y)](n/n+1) species

Zobi, Fabio

In: Inorganic Chemistry, 2010, vol. 49, no. 22, p. 10370-10377

The electronic description of octahedral (fac-[M(CO)(3)L(3)](n), with M = Re, Ru, and Mn, and [Cr(CO)(5)L](n)), square-planar (cis-[Pt(CO)(2)L(2)](n)), and tetrahedral ([Ni(CO)(3)L](n)) carbonyl complexes (where L = monodentate ligand) was obtained via density functional theory and natural population analyses in order to understand what effects are probed in these species by vibrational...

Université de Fribourg

Coupling of electronic and nuclear motion in a negative ion resonance: Experimental and theoretical study of benzene

Allan, Michael ; Čurík, Roman ; Čársky, Petr

In: The Journal of Chemical Physics, 2019, vol. 151, no. 6, p. 064119

We present calculated and measured elastic and vibrational excitation cross sections in benzene with the objective to assess the reliability of the theoretical method and to shed more light on how the electronic motion of the incoming electron is coupled with the nuclear motion of the vibrations. The calculation employed the discrete momentum representation method which involves solving the...

Consortium of Swiss Academic Libraries

More Than Charged Base Loss — Revisiting the Fragmentation of Highly Charged Oligonucleotides

Nyakas, Adrien ; Eberle, Rahel ; Stucki, Silvan ; Schürch, Stefan

In: Journal of The American Society for Mass Spectrometry, 2014, vol. 25, no. 7, p. 1155-1166

Université de Fribourg

Dissociative electron attachment and electronic excitation in Fe(CO)5

Allan, Michael ; Lacko, M. ; Papp, P. ; Matejčík, Š. ; Zlatar, Matija ; Fabrikant, Ilya I. ; Kočišek, J. ; Fedor, Juraj

In: Physical Chemistry Chemical Physics, 2018, vol. 20, no. 17, p. 11692–11701

In a combined experimental and theoretical study we characterize dissociative electron attachment (DEA) to, and electronically excited states of, Fe(CO)5. Both are relevant for electron-induced degradation of Fe(CO)5. The strongest DEA channel is cleavage of one metal–ligand bond that leads to production of Fe(CO)4−. High- resolution spectra of Fe(CO)4− reveal fine structures at the...