Pressure-induced phase transitions in quasi-one-dimensional anthracene derivatives

We have studied a series of 9,10-disubstituted anthracenes as a model syste m of quasi-one-dimensional crystals which undergo pressure-induced phase tr ansitions due to reorientations of adjacent face-to-face molecules within s tacks. Free energy minimization calculations have been found very useful in predicting the high pressure behavior of these crystals yielding a plausib le mechanism of the phase change. (C) 1999 Elsevier Science B.V. All rights reserved.