The non-coincidence effect in highly diluted acetone-CCl4 binary mixtures II. Experimental, theoretical and Monte Carlo simulation results

Torii, Hajime; Musso, Maurizio; Giorgini, Maria Grazia; Döge, G.

doi:10.1080/00268979809482375

Cited by 44 publications

(31 citation statements)

References 0 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…C=O stretching frequency can also 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 . Acetone is a model molecules for investigation of noncoincidence effect and concentration dependent effect 15 .…”

mentioning

confidence: 99%

See 1 more Smart Citation

Study on the noncoincidence effect phenomenon using matrix isolated Raman spectra and the proposed structural organization model of acetone in condense phase

Zhao

et al. 2017

Sci Rep

View full text Add to dashboard Cite

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.

show abstract

mentioning

confidence: 99%

“…Torii H. etc. 15 16 21 22 23 24 systematically investigated the Raman noncoincidence effect of acetone, methanol, and N,N-dimethylacetamide etc. with MC or MD computer simulation.…”

mentioning

confidence: 99%

Study on the noncoincidence effect phenomenon using matrix isolated Raman spectra and the proposed structural organization model of acetone in condense phase

Zhao

et al. 2017

Sci Rep

View full text Add to dashboard Cite

show abstract

“…By extending this rule to the whole concentration, a upward (convex) fitted curve for a lower-polarity solvent and a downward (concave) fitted curve for a higher-polarity solvent could be expected, which conform to the conclusion reported by many scientists. 31,33−35…”

Section: Results and Discussionmentioning

confidence: 99%

Noncoincidence Effects of Dimethyl Carbonate in Binary Mixtures Probed by Raman Spectroscopy: Experimental and DFT Calculations

et al. 2019

View full text Add to dashboard Cite

The components of isotropic Raman and anisotropic Raman for dimethyl carbonate (DMC) dispersed in cyclohexane and acetone at different volume fractions were recorded separately. The noncoincidence effects (NCE) of the ν 7 (C=O) stretching mode were calculated accordingly. The NCE values (Δν NCE ) of the ν 7 (C=O) versus DMC volume fractions in the DMC/C 6 H 12 mixtures exhibits a convex (upward) curvature pattern, while the Δν NCE vs concentration in the DMC/CH 3 COCH 3 mixtures exhibits a concave (downward) curvature. These different NCE behaviors in the different binary mixtures may arise from the solvent-induced aggregation character. Thus, monomer and dimer structures of DMC were optimized and the vibration spectra were obtained using density functional theory (DFT) calculations. An aggregation model was suggested to expound the DMC’s characteristic NCE behavior and concentration effect. We found that the theoretical spectra from DFT/polarizable continuum model calculation based on the aggregation model is in accordance with our experimental data. Solvent-dependent experiments show the Δν NCE values increase with the decrease of the solvent dielectric constant under the identical volume fractions.

show abstract

“…A TD‐TDC mechanism is the prevailing accepted mechanism to explain the NCE phenomenon . It derived several models, including McHale's model, Mirone's modification of McHale's model, Logan's model, and the Onsager–Fröhlich dielectric continuum model .…”

Section: Introductionmentioning

confidence: 99%

Argon matrix Raman spectroscopic and aggregation model density function theoretical study of methyl isothiocyanate

Liu

Zhao

et al. 2019

J Raman Spectroscopy

View full text Add to dashboard Cite

The Raman spectra for methyl isothiocyanate (MTC) isolated in an argon matrix at different annealing temperatures and MTC in carbon tetrachloride at different concentrations were collected separately. Concentration‐dependent properties were characterized, and no noncoincidence effect (NCE) was observed. Argon matrix isolated Raman spectra shows that, the SCNC stretching at 6K presents as one distinct peak, it separates into two peaks at 25–35 K and merges as one peak again above 40 K, whereas its frequency shifted to a lower wavenumber. Concentration‐dependent experiments showed the peak frequency of SCNC stretching shifted to a higher wavenumber when the concentrations decreased. Aggregated dimer structures were proposed to explain the MTC SCNC and CS vibrational concentration effects with no NCE phenomenon. Density functional theories were performed to calculate the monomer and dimer of MTC; the dimer structure can explain the experimental data well. The strong antiparallel head‐to‐tail vibrational coupling of the SCNC oscillators in neighbouring molecules accounts for the frequency shifts of the SCNC stretching.

show abstract

The non-coincidence effect in highly diluted acetone-CCl4 binary mixtures II. Experimental, theoretical and Monte Carlo simulation results

Cited by 44 publications

References 0 publications

Study on the noncoincidence effect phenomenon using matrix isolated Raman spectra and the proposed structural organization model of acetone in condense phase

Study on the noncoincidence effect phenomenon using matrix isolated Raman spectra and the proposed structural organization model of acetone in condense phase

Noncoincidence Effects of Dimethyl Carbonate in Binary Mixtures Probed by Raman Spectroscopy: Experimental and DFT Calculations

Argon matrix Raman spectroscopic and aggregation model density function theoretical study of methyl isothiocyanate

Contact Info

Product

Resources

About