Solvent effects of ethyl methacrylate characterized by FTIR

Ji, Xin; Li, Yang; Zheng, J. P.; Liu, Qing

doi:10.1016/j.matchemphys.2011.08.046

Cited by 21 publications

(2 citation statements)

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“…The interaction with solvent molecules is known to be important in many cases, particularly when hydrogen bonds between the solvent and the analyte can be formed. [36][37][38] Since static calculations need to be started from an optimized minimum of the potential energy surface, they are usually applied to isolated molecules in gas phase, where such minima are easier to find, but the solvent influence is totally missed then. A partial improvement is possible by continuum solvation models.…”

Section: Introductionmentioning

confidence: 99%

Computing vibrational spectra from ab initio molecular dynamics

Thomas

Brehm

Fligg

et al. 2013

Phys. Chem. Chem. Phys.

495

620

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We review several methods for the calculation of vibrational spectra from ab initio molecular dynamics (AIMD) simulations and we present a new implementation in the trajectory analyzer TRAVIS. In particular, we show mass-weighted power spectra, infrared spectra, and Raman spectra with corresponding depolarization ratios, which are based on time-correlation functions of velocities, dipole moments, and polarizabilities, respectively. Using the four organic molecules methanol, acetone, nitromethane, and pinacol as test systems, we compare the spectra from AIMD simulations of the isolated molecules in gas phase to static calculations relying on the harmonic approximation and to experimental spectra recorded in a nonpolar solvent. The AIMD approach turns out to give superior results when anharmonicity effects are of particular importance. Using the example of methanol, we demonstrate the application to bulk phase systems, which are not directly accessible by static calculations, but for which the AIMD spectra also provide a very good approximation to experimental data. Finally, we investigate the influence of simulation time and temperature in the AIMD on the resulting spectra.

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Section: Introductionmentioning

confidence: 99%

Computing vibrational spectra from ab initio molecular dynamics

Thomas

Brehm

Fligg

et al. 2013

Phys. Chem. Chem. Phys.

495

620

View full text Add to dashboard Cite

show abstract

“…Rates of chemical reactions can vary many orders of magnitude depending on the solvent. In this sense, nature and effect of the solute-solvent interaction on the vibrational spectrum are well known [9]- [13]. There are numerous examples of the solvent effect on some group frequencies.…”

Section: Introductionmentioning

confidence: 99%