11.
Dostopno za:
UL
12.
Dostopno za:
UL
13.
Dostopno za:
UL
14.
Synthesis, molecular structure, IR and Raman spectra as well as DFT chemical calculations for alkylamides of thiocyanoacetic acid
Kucharska, E.; Lorenc, J.; Sa̧siadek, W. ...
Journal of Raman spectroscopy,
December 2009, Letnik:
40, Številka:
12
Journal Article
This paper reports on room‐temperature infrared (IR) and Raman studies and vibrational characteristics of amide and thiocyano groups of R‐NH‐CO‐CH2‐SCN n‐alkylamides of thiocyanoacetic acid (R = ...
C8H17, C9H19, C12H25 and C14H29). Their molecular structure has been proposed on the basis of optimization process. The experimental wavenumbers have been compared to those obtained from discrete Fourier transform (DFT) quantum chemical calculations performed with the use of B3LYP/6–31G(d,p) approximation. The role of the hydrogen bonds in the stabilization of the structure has been analyzed. It was found that the hydrogen bonding and strong dynamic interactions between the unit cell components are responsible for the deviation of several theoretical wavenumbers from the experimental ones. Copyright © 2009 John Wiley & Sons, Ltd.
This paper reports room‐temperature IR and Raman studies and vibrational characteristics of amide and thiocyano groups of R‐NH‐CO‐CH2‐SCN n‐alkylamides of thiocyanoacetic acid (R = C8H17, C9H19, C12H25 and C14H29). Their molecular structure as well as experimental wavenumbers have been compared with those obtained from DFT chemical quantum calculations. The role of the hydrogen bonds in the stabilization of the structure has been analyzed.
več
Dostopno za:
UL
15.
Dostopno za:
UL
16.
Dostopno za:
UL
17.
Polarized IR and Raman study and DFT chemical quantum calculations of the vibrational levels for benzophenone single crystal
Sąsiadek, W.; Mączka, M.; Kucharska, E. ...
Journal of Raman spectroscopy,
September 2005, Letnik:
36, Številka:
9
Journal Article
Polarized IR and Raman spectra of the oriented benzophenone (C13H10O) 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. Copyright © 2005 John Wiley & Sons, Ltd.
več
Dostopno za:
UL
18.
Polarized Raman and infrared spectra of the salol crystal—chemical quantum calculations of the vibrational normal modes
Hanuza, J.; Sąsiadek, W.; Michalski, J. ...
Vibrational spectroscopy,
03/2004, Letnik:
34, Številka:
2
Journal Article
Polarized IR and Raman scattering spectra of an oriented salol (benzoic acid 2-hydroxyphenylester) crystal have been measured at 295K. The nature and assignment of the vibrational modes have been ...
discussed on the basis of the quantum chemical calculations. The 6-31G and 6-31G(d,p) bases, and B3LYP and MPW1PW91 hybrid functionals have been applied. The role of the anharmonic effects has been analyzed and the scaling factors of the vibrational frequencies have been determined.
več
Dostopno za:
UL
19.
20.
Dostopno za:
UL
PDF
