Vibrational Spectra of Anhydrous and Monohydrated Caffeine and Theophylline Molecules and Crystals

Density functional theory and classical molecular dynamics simulations are used to investigate the vibrational spectra of caffeine and theophylline anhydrous and monohydrate molecules and those of their crystalline anhydrous and monohydrated states, with emphasis in the terahertz region of the spect...

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Veröffentlicht in:	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2008-10, Vol.112 (41), p.10210-10219
Hauptverfasser:	Balbuena, Perla B, Blocker, Wendy, Dudek, Rachel M, Cabrales-Navarro, Fredy A, Hirunsit, Pussana
Format:	Artikel
Sprache:	eng
Schlagworte:	A: Kinetics, Spectroscopy Caffeine - chemistry Computer Simulation Hydrogen Bonding Models, Chemical Spectrophotometry, Infrared - methods Theophylline - chemistry Vibration Water - chemistry
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