Article ID Journal Published Year Pages File Type
5374198 Chemical Physics 2012 8 Pages PDF
Abstract
► Structure of (1-NH2C5H5N)+I− was optimized using ADF program (LDA method). ► Discontinuous phase transition (PT) at 384 K is confirmed by IR measurements. ► Dynamics of the 1-aminopyridinium cations contribute to the PT mechanism.
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Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Preview
Experimental (IR) and theoretical (LDA) studies of the structure and vibrational-reorientational dynamics of ferroelastic 1-aminopyridinium iodide
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