We report the results of a combined experimental and theoretical study into the high pressure behavior of crystalline trimerized thiazyl fluoride (NSF)3. The crystal exhibits a reversible pressure induced structural change at 80 kbar which is accompanied by a visible change in its color from translucent and yelowish at ambient pressure to black at high pressure. To explore the nature of bonding changes in this regime we performed semi-empirical SCF cluster calculations. Systematic examination of plausible intermolecular bonding configurations suggests that polymerization of the trimers into planar sheets or chains could account for the observed optical properties.
Chizmeshya, A. V. G.,Coffman, P.,Robinson, S.,Petuskey, W. T.,Wolf, G. H.,McMillan, P. F.
(2008/10/08)
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