1. Vibrational Spectra of Water Solutions of Azoles from QM/MM Calculations: Effects of Solvation
- Author
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Fabio Ramondo, Leonardo Guidoni, and Luana Tanzi
- Subjects
Azoles ,Spectrophotometry, Infrared ,Thermodynamics ,02 engineering and technology ,Pyrazole ,Molecular Dynamics Simulation ,010402 general chemistry ,Spectrum Analysis, Raman ,01 natural sciences ,QM/MM ,Molecular dynamics ,chemistry.chemical_compound ,Computational chemistry ,Physics::Chemical Physics ,Physical and Theoretical Chemistry ,Quantum ,Oxazoles ,Oxazole ,Chemistry ,Hydrogen bond ,Solvation ,Water ,Hydrogen Bonding ,021001 nanoscience & nanotechnology ,Decomposition ,0104 chemical sciences ,Solutions ,Pyrazoles ,Quantum Theory ,0210 nano-technology - Abstract
Using microsolvation models and mixed quantum/classical ab initio molecular dynamics simulations, we investigate the vibrational properties of two azoles in water solution: pyrazole and oxazole. The effects of the water-azole hydrogen bonding are rationalized by an extensive comparison between structural parameters and harmonic frequencies obtained by microsolvation models. Following the effective normal-mode analysis introduced by Martinez et al. [Martinez et al., J. Chem. Phys. 2006, 125, 144106], we identify the vibrational frequencies of the solutes using the decomposition of the vibrational density of states of the gas phase and solution dynamics. The calculated shifts from gas phase to solution are fairly in agreement with the available experimental data.
- Published
- 2012
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