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Solid-phase Synthesis of [4.4] Spirocyclic Oximes
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Phases of solid methanol
Oscar Gálvez1, Belén Maté, Beatriz Martín-Llorente
1Instituto de Estructura de la Materia, CSIC, Serrano 123, 28006 Madrid, Spain. ogalvez@iem.cfmac.csic.es
The Journal of Physical Chemistry. A
|March 20, 2009
Summary
Investigating solid methanol phases using IR spectroscopy and SIESTA calculations revealed new spectral assignments. Findings suggest a previously reported metastable phase may be a mixture of known stable phases.
Area of Science:
- Physical Chemistry
- Spectroscopy
- Computational Materials Science
Background:
- Methanol (CH3OH) exhibits complex solid-phase behavior.
- Understanding these phases is crucial for various chemical and physical processes.
- Previous spectral data for solid methanol phases were incomplete.
Purpose of the Study:
- To obtain improved infrared (IR) spectra of amorphous, alpha, and beta solid methanol phases.
- To assign previously unmeasured spectral bands.
- To investigate the nature of a reported metastable phase and compare experimental and theoretical findings.
Main Methods:
- Infrared (IR) spectroscopy at various temperatures (90 K, 130 K, 165 K).
- Numerical calculations using the SIESTA (Spanish Initiative for the Electronic Simulations with Thousands of Atoms) method.
- Comparative analysis of experimental spectra and theoretical predictions.
Main Results:
- Improved IR spectra for amorphous, alpha, and beta methanol phases were obtained, with new band assignments.
- Spectral changes with temperature suggest the metastable phase is likely a mixture of alpha and beta phases.
- SIESTA calculations generally agreed with experimental data, predicting stronger hydrogen bonding than observed.
Conclusions:
- The metastable phase of methanol is likely a mixture of the alpha and beta phases.
- IR spectroscopy and SIESTA calculations provide complementary insights into methanol's solid-state properties.
- Theoretical models can reasonably predict spectral differences between methanol phases, though H-bonding strength requires further refinement.
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