Modelling hydrogen-bonded crystal structures beyond resolution of diffraction methods

• Autorzy: Katrusiak A.
• Języki publikacji: EN

Abstrakty

EN

Knowledge of molecular geometry, combined with the prediction of preferred molecular orientation, can yield details of disordered crystal structures difficult to investigate by diffraction methods. The R-OH- -O'-R' hydrogen bond dimensions O-H, H- -O, R-O-H, and H- -O'-R' chiefly depend on the electronic structure of the proton-donor and acceptor groups. Thus, when hydrogen-bonded aggregates undergo transformations, such as hydrogen-bonds breaking, concerted H-transfers or H-disordering, the molecular rearrangements are coupled with the H-sites. This interdependence is exemplified by a one-dimensional model of a hydrogen-bonded aggregate, and the real structures and thermodynamic properties of H2O ice and H3BO3 orthoboric acid.

Słowa kluczowe

EN

hydrogen bond; crystal structure; thermal vibrations; H2O ice; orthoboric acid; lattice dynamics; modelling

• Wydawca: Polskie Towarzystwo Chemiczne
• Czasopismo: Polish Journal of Chemistry
• Rocznik: 1998
• Tom: Vol. 72, nr 2
• Strony: 449--459
• Opis fizyczny: Bibliogr. 31 poz., tab., wykr.

Twórcy

autor

Katrusiak A.

• Faculty of Chemistry Adam Mickiewicz University Grunwaldzka 6 60-780 Poznań Poland