Pressure-induced pseudorotation in crystalline pyrrolidine†
Kamil F. Dziubek,Andrzej Katrusiak
Physical Chemistry Chemical Physics Pub Date : 07/27/2011 00:00:00 , DOI:10.1039/C1CP21087D
Abstract

Pressure of 1.14(3) GPa leads to the crystallization of a new β phase of pyrrolidine, where every second molecule pseudorotates to the CH2-off envelope conformation, energetically less favored than the NH-off envelope. The β phase is triclinic, space groupP[1 with combining macron], but it is isostructural with monoclinic phase α, where all molecules are in the N-off envelope conformation. The energy associated with the pseudorotation constitutes only about 5% of the total energy change. The energetically unfavorable axial N–H position is retained.

Graphical abstract: Pressure-induced pseudorotation in crystalline pyrrolidine