Vibrational spectra of monothiocarbamates-II. IR and Raman spectra, vibrational assignment, conformational analysis and ab initio calculations of S-methyl-N,N-dimethylthiocarbamate

Geometrical, electronic structure, nonlinear optical and spectroscopic investigations of 4-(phenylthio)phthalonitrile dye sensitizer for solar cells using quantum chemical calculations

“…The vibrational wavenumers were also calculated with above same method and the calculated Raman activities (Si) were converted to relative Raman intensities (Ii) using the following relationship derived from the intensity theory of Raman scattering [32][33][34].…”

Vibrational Spectra (FT-IR, FT-Raman and NMR) of 1, 5-Difluoro-2,4-dinitrobenzene based on Density Functional Calculations

“…The Raman activities (S i ) calculated by the Gaussian 09W program was converted to relative Raman intensities (I i ) using the following relationship derived from the intensity theory of Raman scattering [19,20].…”

FT-IR, FT-Raman, Molecular Geometry, Vibrational Assignments, Ab-Initio and Density Functional Theory Calculations for 4-hydroxy-2,6-dimethyl pyrimidine

“…Program has been converted to relative Raman intensities ( i I ) using the following relationship [10,11]:…”

“…The interaction between filled and anti-bonding (or Rydberg) orbital represent the deviation of the molecule from the Lewis structure and can be used as the measure of delocalization. This non-covalent bonding anti-bonding charge transfer interactions can be quantitatively described in terms of the second-order perturbation interaction energy (E (2) ) [11][12][13][14][15]. This energy represents the estimate of the off-diagonal NBO Fock matrix elements.…”