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Quantum mechanical/molecular mechanics (QM/MM) calculations were carried out in order to study the theoretical structures of l-tyrosine in both gas phase and in aqueous solution and observe the changes that occur on the structural and vibrational properties in two phases. Therefore, the molecule was characterized by infrared and Raman spectroscopy in solid phase and aqueous solution. Optimized geometries...
The structural and vibrational properties of caffeic acid phenethyl ester (CAPE) were studied using infrared and Raman spectroscopy in the solid phase and multidimensional nuclear magnetic resonance (NMR) spectroscopy in solution. The theoretical structures of the compound and of its dimer in the gas phase and in DMSO solution by using density functional theory (DFT) were studied. The harmonic vibrational...
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