Abstract
The isotropic and anisotropic Raman spectra of acetone and deuterated acetone isolated in an argon matrix have been recorded for the understanding of noncoincidence effect (NCE) phenomenon. According to the matrix isolated Raman spectra and DFT calculations, we proposed aggregated model for the explanations of the acetone C=O vibration NCE phenomenon and its concentration effect. The experimental data were in consistence with the DFT calculations performed at the B3LYP-D3/6-311 G (d,p) levels based on the proposed model. The experimental identification of the monomer, dimer and trimer are reported here, and the dynamic of the transformation from monomer to aggregated structure can be easily controlled by tuning annealing temperature.
Highlights
Carbonyl compounds are engaged in a wide variety of biological processes and play important roles in industry and life activities[1,2,3]
The matrix-isolation technique with Raman spectroscopy has proved to be a sensitive and high resolution spectroscopy, it consists of the dispersal of a chemically reactive material in a large excess of an inert solid substance at a temperature low enough to retard or prevent diffusion of the active molecules
The matrix-isolation technique combined with Raman spectroscopy has provided valuable spectroscopic information on monomer acetone spectra and aggregated acetone structure
Summary
Raman spectra and the proposed structural organization model of received:16September2016 accepted: 31 January 2017 acetone in condense phase Published: 03 March 2017. According to the matrix isolated Raman spectra and DFT calculations, we proposed aggregated model for the explanations of the acetone C=O vibration NCE phenomenon and its concentration effect. C=O stretching frequency can be utilized as a sensitive probe for the investigation of the solute structure and the solution environment changes It has been intensively studied for noncoincidence effect (NCE) phenomenon that is first and most remarkably observed in carbonyl compounds[11,12,13,14], the mostly acceptable mechanism for NCE is transition dipole-transition dipole (td-td) coupling theory interactions in a short range or long-range orientational order of molecular dipoles[15,16,17]. All of the DFT calculations made use of the Gaussian program software suite
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