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Modelling hydrogen-bonded crystal structures beyond resolution of diffraction methods

Katrusiak A.

Polish Journal of Chemistry

1998

Vol. 72, nr 2

449-459

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.