Pressure-induced pseudorotation in crystalline pyrrolidine

Literature Information

Publication Date 2011-07-27
DOI 10.1039/C1CP21087D
Impact Factor 3.676
Authors

Kamil F. Dziubek, Andrzej Katrusiak


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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, 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.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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