A new issue of this journal has just been published. To see abstracts of the papers it contains (with links through to the full papers) click here:
Selected papers from the latest issue:Conformational analysis and vibrational study of sulfanilamide
18 October 2011, 21:59:42
Publication year: 2011
Source: Vibrational Spectroscopy, Available online 17 October 2011
Gulce Ogruc-Ildiz, Sevim Akyuz
The possible stable conformers of sulfanilamide molecule were searched by potential energy surface scan at both semi-empirical PM3 and DFT/B3LYP-3-21G levels of theory. Both the harmonic and anharmonic vibrational modes, the corresponding wavenumbers and IR and Raman intensities of the conformers were calculated by DFT method at B3LYP/6-31++G(d,p) level. The assignments of the fundamentals were proposed on the basis of total energy distribution (TED) calculations. The IR and Raman spectra of solid sulfanilamide were recorded and compared with the calculated ones. The dimer of the title compound were studied at DFT/B3LYP/6-31++G(d,p) level to investigate the intermolecular hydrogen bonding interactions of sulfanilamide molecule.
Source: Vibrational Spectroscopy, Available online 17 October 2011
Gulce Ogruc-Ildiz, Sevim Akyuz
The possible stable conformers of sulfanilamide molecule were searched by potential energy surface scan at both semi-empirical PM3 and DFT/B3LYP-3-21G levels of theory. Both the harmonic and anharmonic vibrational modes, the corresponding wavenumbers and IR and Raman intensities of the conformers were calculated by DFT method at B3LYP/6-31++G(d,p) level. The assignments of the fundamentals were proposed on the basis of total energy distribution (TED) calculations. The IR and Raman spectra of solid sulfanilamide were recorded and compared with the calculated ones. The dimer of the title compound were studied at DFT/B3LYP/6-31++G(d,p) level to investigate the intermolecular hydrogen bonding interactions of sulfanilamide molecule.
A vibrational study of 3,3,6,6-tetramethyl-1,2,4,5- tetroxane:the spectra of the deuterated substance and the scaled quantum mechanics force field
17 October 2011, 22:00:02
Publication year: 2011
Source: Vibrational Spectroscopy, Available online 15 October 2011
A.C. Coronel, M.B. Agüera, A.C. Torres, L.E. Fernández, E.L. Varetti
The vibrational properties of 3,3,6,6-tetramethyl-1,2,4,5- tetroxane (diacetone diperoxide) were calculated theoretically using DFT procedures. The obtained results and the experimental infrared and Raman data were used to define a Scaled Quantum Mechanics force field for the molecule. The spectra of the totally deuterated substance were also obtained in order to complement the existing data and to confirm the assignment of bands. The force constant and geometrical parameters associated with the peroxo group are compared with the corresponding values of open peroxides
Source: Vibrational Spectroscopy, Available online 15 October 2011
A.C. Coronel, M.B. Agüera, A.C. Torres, L.E. Fernández, E.L. Varetti
The vibrational properties of 3,3,6,6-tetramethyl-1,2,4,5- tetroxane (diacetone diperoxide) were calculated theoretically using DFT procedures. The obtained results and the experimental infrared and Raman data were used to define a Scaled Quantum Mechanics force field for the molecule. The spectra of the totally deuterated substance were also obtained in order to complement the existing data and to confirm the assignment of bands. The force constant and geometrical parameters associated with the peroxo group are compared with the corresponding values of open peroxides
Effect of baseline drift on perturbation-correlation moving-window two-dimensional correlation spectroscopy
15 October 2011, 21:59:41
Publication year: 2011
Source: Vibrational Spectroscopy, Available online 14 October 2011
Shigeaki Morita, Kuniyuki Kitagawa
Effect of baseline drift on perturbation-correlation moving-window two-dimensional (PCMW2D) correlation spectroscopy was investigated using a set of simulated spectra. These were revealed that an increase or decrease of a baseline intensity leads to a positive or negative synchronous PCMW2D correlation baseline and an increase or decrease of an actual peak intensity on the baseline drift leads to a positive or negative synchronous PCMW2D correlation peak or valley on the correlation baseline, respectively.
Source: Vibrational Spectroscopy, Available online 14 October 2011
Shigeaki Morita, Kuniyuki Kitagawa
Effect of baseline drift on perturbation-correlation moving-window two-dimensional (PCMW2D) correlation spectroscopy was investigated using a set of simulated spectra. These were revealed that an increase or decrease of a baseline intensity leads to a positive or negative synchronous PCMW2D correlation baseline and an increase or decrease of an actual peak intensity on the baseline drift leads to a positive or negative synchronous PCMW2D correlation peak or valley on the correlation baseline, respectively.
No comments:
Post a Comment