Concentration‐dependent Raman study of noncoincidence effect in the NH2 bending and CO stretching modes of HCONH2 in the binary mixture (HCONH2 + CH3OH)

Ojha, Animesh K.; Srivastava, Sunil K.; Asthana, B. P.; Singh, Ranjan K.

doi:10.1002/jrs.1618

Cited by 12 publications

(6 citation statements)

References 27 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…All of these have been tested and verified for consistency with certain NCE systems from their experimental data. Monte Carlo simulations and molecular dynamics simulations also have been applied to investigate the NCE mechanism. They found that the NCE of bands with large permanent dipole moments arise from interactions between TD of neighbouring molecules, whose relative orientations are locally ordered due to the interactions between permanent dipoles.…”

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

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

show abstract

“…13,14 By Raman NCE behavior measurements, the molecular interactions in pure liquids (solute–solute interaction), solutions (solute–solvent interaction), and mixtures (solute–another solute interaction) have been studied. 15−19 It is a useful and reliable tool to study the properties of solutions of ketone, 9,14,17,20,21 amines, 17 alcohols 22−24 etc.…”

Section: Introductionmentioning

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

“…In addition, a variety of theoretic analysis methods have been proposed to explain the influence of solvent on the peak frequency shifts in binary liquid systems. For instance, the NCE of C=O and S=O stretching modes in the binary liquids have been reported by experiment or Monte Carlo (MC) or molecular dynamic (MD) simulation 8 and explained by Logan’s model or Mirones’s model 9 . The purely dipolar model given by Logan describes the dependence of the noncoincidence splitting NCE value(Δν NCE ) on environmental temperature (T), mole fraction (X A ) and density (ρ) of reference substance, while the macroscopic continuum model of Mirone and Fini for the noncoincidence splitting of polar molecules depends linearly on the ratio of the volume fraction and the static dielectric constants of the solute and the solvent.…”

Section: Introductionmentioning

confidence: 99%

Local order and vibrational coupling of the C=O Stretching Mode of γ-Caprolactone in liquid binary mixtures

Sun

Dong

et al. 2017

Sci Rep

View full text Add to dashboard Cite

The isotropic and anisotropic parts Raman spectra of γ-Caprolactone in the binary mixture at different concentrations have been measured. The non-coincidence effect (NCE) of γ-Caprolactone was determined in carbon tetrachloride solution and DMSO solution. The NCE of the ν11(C=O) stretching mode in the γ-Caprolactone/DMSO mixtures exhibits a linear plot, in contrast to that in the γ-Caprolactone/CCl4 mixtures, which shows an upward (convex) curvature. The reduction and enhancement of the dimer structure (short-range orientational order) of γ-Caprolactone in the γ-Caprolactone/DMSO and γ-Caprolactone/CCl4 mixtures respectively may play a major role in shifting of peak frequencies, thus the geometries of monomer and dimer of γ-Caprolactone were calculated at the B3LYP-D3/6–311 G (d,p) level of theory. We proposed aggregated model to explain the γ-Caprolactone C=O vibration NCE phenomenon and its concentration effect and found it largely consistent with our experimental findings. Solvent dependent experiment show the value of NCE declined with the increase of the solvent dielectric constant under the same condition which is consistent with the Logan’s theory.

show abstract

Concentration‐dependent Raman study of noncoincidence effect in the NH₂ bending and CO stretching modes of HCONH₂ in the binary mixture (HCONH₂ + CH₃OH)

Cited by 12 publications

References 27 publications

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

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

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

Local order and vibrational coupling of the C=O Stretching Mode of γ-Caprolactone in liquid binary mixtures

Contact Info

Product

Resources

About