Solvent dependent frequency shift and Raman noncoincidence effect of SO stretching mode of Dimethyl sulfoxide in liquid binary mixtures

Upadhyay, Ganesh; Devi, Th. Gomti; Singh, Ranjan K.; Singh, Alka; Alapati, P. R.

doi:10.1016/j.saa.2013.02.046

Cited by 27 publications

(22 citation statements)

References 50 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The details regarding Raman measurements were mentioned in our earlier papers. [6,16] Computational work…”

Section: Methodsmentioning

confidence: 99%

“…of the reference vibrational Raman band of solute because of the perturbation induced by the solvent on further dilution of it. [1][2][3][4][5][6] The change in bandwidth provides the dynamical information while peak wavenumber shift provides the static information. These changes in binary mixture are because of the result of change in molecular structure, electronic structure, dipole moment respectively.…”

Section: Introductionmentioning

confidence: 99%

“…These changes in binary mixture are because of the result of change in molecular structure, electronic structure, dipole moment respectively. [1][2][3][4][5][6][7][8][9][10][11][12][13] In binary liquid mixture, the components of solvent may interact with the component of solute either by specific, such as hydrogen bonding and self-association or non-specific, such as dipole-dipole, dipole-induced dipole, dispersion interactions etc. [12,13] The quantum chemical calculations may boost the experimental findings obtained by using Raman technique and help to explain the experimental results.…”

Section: Introductionmentioning

confidence: 99%

“…[13][14][15][16][17][18][19] A brief review of the work done on DMSO molecule by various researchers has been provided in our previous papers. [16,17] In our previous papers, [6,16] a systematic Raman study was made for DMSO using aliphatic chemical and deuterated solvents such as chloroform (CLF), chloroform-d (CLFd), acetonitrile (ACN) and acetonitrile-d3 (ACNd) solvents. In the study we obtained very interesting information about the molecular dynamics in the interacting systems.…”

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

Vibrational studies of polar aprotic molecule in aromatic chemical and isotropic solvents: experimental and quantum chemical investigations

Upadhyay

Upadhyaya

Devi

2015

J Raman Spectroscopy

Self Cite

View full text Add to dashboard Cite

Raman spectroscopic technique has been used to study the intermolecular interactions and dynamics of S¼O, C-H and CSC stretching modes of dimethyl sulfoxide (DMSO) in binary mixtures using methyl benzene (MBN) and deuterated methyl benzene (MBNd) aromatic solvents. The Raman band of S¼O stretching mode has been deconvoluted into four distinct bands for neat DMSO as well as in binary mixtures. Deconvoluted bands in neat DMSO were assigned as monomer, cyclic out-of-phase, cyclic in-phase and chain dimers having peak wavenumbers 1069.10, 1056.60, 1041.50 and 1027.30 cm À1 respectively. Peak wavenumber of S¼O stretching mode shows red shift, while peak wavenumbers of C-H and CSC stretching modes show blue shift with the increase in solvent concentration. The vibrational relaxation phenomena for all the stretching modes have been studied as a function of solvent concentration. Quantum-chemical calculations have been carried out to gain more insight into the self-association of DMSO and in interacting environment with the solvents using ab initio and density functional theory method. The ab initio basis set is HF/6-31 + G (d, p) for the interacting system. The hydrogen bond complexes of DMSO with MBN and MBNd using IEF-PCM model have been calculated using B3LYP functional and 6-31 + G(d,p) basis sets. Theoretical calculations have been compared with the experimental findings and we obtained good coherence of the results.

show abstract

“…The details regarding Raman measurements were mentioned in our earlier papers. [6,16] Computational work…”

Section: Methodsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Vibrational studies of polar aprotic molecule in aromatic chemical and isotropic solvents: experimental and quantum chemical investigations

Upadhyay

Upadhyaya

Devi

2015

J Raman Spectroscopy

Self Cite

View full text Add to dashboard Cite

show abstract

“…[8,9] And dipole-dipole interaction, an electrostatic interaction between molecules with permanent electric dipole moments, is an important part in molecular models used in theoretical investigation. [10,11] In fact, during experiments, it is commonly observed that the solid-to-solution phase transition leads to variations of an observable spectral band, such as band intensities and shapes, frequency positions of band maxima, and in some cases, band splitting. [3,4] However, such small changes in spectra are often buried within complex spectral profiles.…”

Section: Introductionmentioning

confidence: 99%

Concentration-dependent frequency shifts of the CS stretching modes in ethylene trithiocarbonate studied by Raman spectroscopy

Wang

Zheng

2015

J. Raman Spectrosc.

View full text Add to dashboard Cite

Resonant with the C¼S π → π* electronic transition, the intensity of C¼S stretching and its overtone have been greatly enhanced in the 488-and 319-nm excited resonance Raman spectra. The isotropic and anisotropic parts of the Raman spectra of C¼S stretching modes of ethylene trithiocarbonate (ET) at different concentrations have been analyzed in order to study the noncoincidence effect (NCE). In neat ET, the experimentally measured values of noncoincidence Δυ nc are~4.60 cm À1 for the C¼S stretching modes, which reduce to 1.30 cm À1 at the mole fraction χ m (ET) = 0.13. Both the isotropic and anisotropic peak frequencies of C¼S stretching were found to shift to higher wavenumber when the concentrations are diluted, while the value of Δυ nc goes on decreasing upon dilution. The absolute Raman cross section of carbonyl stretching was also measured, and their behavior was unusual (first increasing and then decreasing with the decrease of concentration). The experimental result shows that there may exist self-association in the high concentration, and the main NCE mechanism may be due to the transition dipole-transition dipole coupling between the ET molecules.

show abstract

The structural organization of N‐methyl‐2‐pyrrolidinone in binary mixtures probed by Raman spectroscopy: Experimental and quantum chemical results

Wang

Tao

et al. 2017

J Raman Spectroscopy

View full text Add to dashboard Cite

The isotropic and anisotropic Raman spectra of N‐methyl‐2‐pyrrolidinone (NMP) in the binary mixture at a variety of volume fractions have been measured. The noncoincidence effect (NCE) of NMP was determined separately in carbon tetrachloride (CCl4) solution and acetonitrile solution. The NCE of the ν10(C=O) stretching mode versus concentration in the NMP/acetonitrile mixtures exhibits a linear plot; however, the NCE behavior in the NMP/CCl4 mixtures shows an upward (convex) curvature. The dimer structure (short‐range orientational order) of NMP may play a major role in exhibitions of different NCE behavior in the NMP/CAN and NMP/CCl4 mixtures; thus, the geometries of monomer and dimer of NMP were calculated at the B3LYP‐D3/6‐311G (d,p) level of theory. We proposed aggregated model to explain the NMP C=O vibration NCE phenomenon and its concentration effect and found it largely consistent with our experimental findings. Solvent‐dependent experiment shows the value of NCE declined with increase the solvent dielectric constant under the same condition.

show abstract

Solvent dependent frequency shift and Raman noncoincidence effect of SO stretching mode of Dimethyl sulfoxide in liquid binary mixtures

Cited by 27 publications

References 50 publications

Vibrational studies of polar aprotic molecule in aromatic chemical and isotropic solvents: experimental and quantum chemical investigations

Vibrational studies of polar aprotic molecule in aromatic chemical and isotropic solvents: experimental and quantum chemical investigations

Concentration-dependent frequency shifts of the CS stretching modes in ethylene trithiocarbonate studied by Raman spectroscopy

The structural organization of N‐methyl‐2‐pyrrolidinone in binary mixtures probed by Raman spectroscopy: Experimental and quantum chemical results

Contact Info

Product

Resources

About