Université de Fribourg

Mixed metal multinuclear Cr(III) cage compounds and coordination polymers based on unsubstituted phenolate: design, synthesis, mechanism, and properties

Crochet, Aurélien ; Brog, Jean-Pierre ; Fromm, Katharina M.

In: Crystal Growth & Design, 2016, vol. 16, no. 1, p. 189–199

Oxidative substitution reactions of chromium(II) chloride with lithium phenoxide in the presence of water give access to new polynuclear chromium(III) aryloxide complexes and coordination polymers. While a one-dimensional coordination polymer based on chromium(III), [Cr₂(μ₃-OPh)₂(μ-OPh)₆(μ-OH)(μ₃-Li)₄(μ₃-Cl)₂Li(THF)₆]n, is first obtained by serendipity,...

Université de Fribourg

Polymorphism, what it is and how to identify it: a systematic review

Brog, Jean-Pierre ; Chanez, Claire-Lise ; Crochet, Aurelien ; Fromm, Katharina M.

In: RSC Advances, 2013, vol. 3, no. 38, p. 16905–16931

This review on polymorphism is a personal, non-comprehensive view on the field of polymorphism – a term which is often misused. Indeed, the discussion about polymorphism and related terms is still ongoing in the area of crystal engineering. This is why we felt it timely to look into the historical development of its definition and to delimit it. A short introduction to thermodynamic aspects and...

Université de Fribourg

Density functional theory study of the multimode Jahn-Teller effect – ground state distortion of benzene cation

Zlatar, Matija ; Brog, Jean-Pierre ; Tschannen, Alain ; Gruden-Pavlović, Maja ; Daul, Claude A.

In: Progress in Theoretical Chemistry and Physics, 2012, vol. 23, p. 25-38

The multideterminental-DFT approach performed to analyze Jahn-Teller (JT) active molecules is described. Extension of this method for the analysis of the adiabatic potential energy surfaces and the multimode JT effect is presented. Conceptually a simple model, based on the analogy between the JT distortion and reaction coordinates gives further information about microscopic origin of the JT...