Polarized Raman and infrared spectra of the salol crystal—chemical quantum calculations of the vibrational normal modes

Hanuza, J.; Sąsiadek, W.; Michalski, J.; Lorenc, J.; Mączka, Mirosław; Каминский, А. А.; Буташин, А. В.; Klapper, H.; Hulliger, Jürg; Mohmed, Abudelrhman F.A.

doi:10.1016/j.vibspec.2003.12.001

Cited by 22 publications

(20 citation statements)

References 18 publications

Supporting

Mentioning

Contrasting

Unclassified

Order By: Relevance

“…The root mean square (RMS mol and RMS over ) values were calculated in this study by PAVF 1.0 program [39] according to Scott and Radom [38]. The cc values for all three DFT methods were bigger than 0.9998, whereas for HF it was 0.9997: these values are very close to those reported for the literature data [12–24]. …”

Section: Resultssupporting

confidence: 66%

“…The IR spectra computed with Hartree-Fock (HF) and density functional theory (DFT) methods were in much better agreement with the observed IR spectrum: the correlation between the calculated and experimental vibration frequencies was characterized by the coefficients for all DFT methods higher than HF method [12–24]. The calculated absolute band intensities were satisfactorily matched with the observed relative intensities as well.…”

Section: Introductionmentioning

confidence: 59%

See 1 more Smart Citation

The Molecular Structure and Vibrational Spectrum of 6-bromo-8-thia-1,4-epoxybicyclo[4.3.0]non-2-ene

Arslan

Demircan

2007

IJMS

View full text Add to dashboard Cite

Geometric parameters and FT-IR spectrum of 6-bromo-8-thia-1,4-epoxybicyclo[4.3.0]non-2-ene were computed by the HF, B3LYP, B3PW91 and mPW1PW91 methods in conjunction with the 6-31G(d,p) basis set. The calculated IR spectra are in a good agreement with the observed FT-IR spectrum. A general better performance of B3LYP, B3PW91 and mPW1PW91 versus HF was quantitatively characterized by using PAVF 1.0 program. Optimal uniform scaling factors calculated for the title compound are 0.8952, 0.9552, 0.9520 and 0.9456 for HF, B3LYP, B3PW91 and MPW1PW91 methods, respectively.

show abstract

Section: Resultssupporting

confidence: 66%

Section: Introductionmentioning

confidence: 59%

The Molecular Structure and Vibrational Spectrum of 6-bromo-8-thia-1,4-epoxybicyclo[4.3.0]non-2-ene

Arslan

Demircan

2007

IJMS

View full text Add to dashboard Cite

show abstract

“…33,34 First we focus on the hydroxyl vibration region from 4000 to 2900 cm −1 of the spectra shown in Figs. These spectral features are superimposed at 1700-400 cm −1 by vi- brations associated with confined liquids which frequencies are in good agreement with the literature data.…”

Section: A Ftir Spectroscopymentioning

confidence: 99%

“…34,35 It has also been established that salol tends to retain intramolecular bonds that prevail over intermolecular ones in the IR spectrum. 34,35 It has also been established that salol tends to retain intramolecular bonds that prevail over intermolecular ones in the IR spectrum.…”

Section: A Ftir Spectroscopymentioning

confidence: 99%

“…34,35 It has also been established that salol tends to retain intramolecular bonds that prevail over intermolecular ones in the IR spectrum. 34,35 The blueshift of the carbonyl frequency is therefore consistent with formation of hydrogen bonds with surface silanols. 36 This band disappears for salol confined in MS, which indicates that all the hydroxyls of salol molecules are involved in hydrogen bonding with either the silica surface or other adjacent salol molecules.…”

Section: A Ftir Spectroscopymentioning

confidence: 99%

See 1 more Smart Citation

Interfacial effects on vitrification of confined glass-forming liquids

Trofymluk

Levchenko

Navrotsky

2005

The Journal of Chemical Physics

View full text Add to dashboard Cite

Mesoporous silica phases, with uniform pores of dimensions in the 2-30 nm range, offer a uniquely well-defined environment for the study of the effects of two-dimensional spatial confinement on the properties of glass-forming liquids. We report observations by differential scanning calorimetry of the vitrification of o-terphenyl (OTP), salol, and glycerol in hexagonal mesoporous silica (MCM-41 and SBA-15) in a wide range of pore sizes from 2.6 to 26.4 nm. In agreement with previous studies, where a controlled porous glass is used as a solid matrix, the glass transition temperature for o-terphenyl diminishes with decreasing pore size. In contrast to OTP, glycerol shows a gradual increase in glass transition temperature, while in salol a slight reduction of glass transition temperature is observed, followed by an increase, which results in glass transition temperature indistinguishable from that of the bulk for the smallest pores. These results are discussed in terms of liquid-surface interactions in an interfacial layer, monitored by Fourier-transformed infrared spectroscopy in the study. The hydrogen bonding with silica surface silanols dominates the glass transition trends observed in salol and glycerol.

show abstract

Polarized IR and Raman study and DFT chemical quantum calculations of the vibrational levels for benzophenone single crystal

Sąsiadek

Mączka

Kucharska

et al. 2005

J. Raman Spectrosc.

Self Cite

View full text Add to dashboard Cite

Polarized IR and Raman spectra of the oriented benzophenone (C 13 H 10 O) crystal have been measured and discussed together with the LO-TO splitting of the polar modes. The normal modes are defined and assignment of the vibrational modes is proposed on the basis of quantum chemical calculations. The B3LYP/6-31G(d,p) quantum model and PED contributions have been applied in the discussion of the results. The obtained results have also been used for analysis of promoting modes in the stimulated Raman scattering effect.

show abstract

Polarized Raman and infrared spectra of the salol crystal—chemical quantum calculations of the vibrational normal modes

Cited by 22 publications

References 18 publications

The Molecular Structure and Vibrational Spectrum of 6-bromo-8-thia-1,4-epoxybicyclo[4.3.0]non-2-ene

The Molecular Structure and Vibrational Spectrum of 6-bromo-8-thia-1,4-epoxybicyclo[4.3.0]non-2-ene

Interfacial effects on vitrification of confined glass-forming liquids

Polarized IR and Raman study and DFT chemical quantum calculations of the vibrational levels for benzophenone single crystal

Contact Info

Product

Resources

About