In the present work, we reported a combined experimental and theoretical study on molecular structure and vibrational analysis of N-phenylethanolamine (NPEA). FT-IR and FT-Raman spectra of the title compound in the solid phase are recorded in the region 4000–400 cm and 3500–100 cm, respectively. The structural and spectroscopic data of the molecule in the ground state is calculated using densit...

1 Experimental vibrational frequencies of reference compounds 1.1 Oxygen-containing species 1.1.1 Raman spectra of KO2 and O2 Stable superoxides can be used to check the vibrational frequencies obtained from DFT calculations. To that end, the Raman spectrum of KO2 powder (ABCR, Karlsruhe, Germany) on a Si wafer was recorded using a Horiba Labram 2 confocal Raman microscope with 633 nm excitatio...

The Molecular structure, conformational stability and vibrational frequencies of succinonitrile NCCH2CH2CN have been investigated with ab initio and density functional theory (DFT) methods implementing the standard 6-311++G* basis set. The potential energy surfaces (PES) have been explored at DFT-B3LYP, HF and MP2 levels of theory. In agreements with previous experimental results, the molecule ...

The vibrational frequencies and molecular geometry of the title compound are examined theoretically using the density functional theory (DFT) B1LYP, B3LYP, B3P86 and B3PW91 methods. For vibrational frequencies, the correlation coefficients obtained for B1LYP, B3LYP, B3P86, and B3PW91 methods are 0.998, 0.999, 0.998 and 0.998, respectively. B3LYP method provides most satisfactory correlation (CC...

The FT-IR (4000-400 cm) and FTRaman (4000-100 cm) spectra of 2-chloro-4-nitroaniline (2Cl4NA) have been recorded using Bruker IFS 66 V spectrometer. An ab initio HF(HF/6-311G(d,p) and DFT(B3LYP/6-311G(d,p)) calculations have been performed giving energies, optimized structures, harmonic vibrational frequencies,IR intensities and Raman activities. The study is extended to the HOMO LUMO analysis ...

In this work, a combined experimental and theoretical study on molecular structure and vibrational frequencies of (E)-3-(dicyclopropyl methylene)-dihydro-4-[1-(2,5 dimethylfuran-3-yl) ethylidene] furan-2,5-dione [DCPF] were reported. The FT-IR spectra of DCPF isomers are recorded in the solid phase. The equilibrium geometries, harmonic vibrational frequencies, thermo-chemical parameters, total ...

The FT-IR and FT-Raman spectra of p-hydroxy-N-(p-methoxy benzylidene) aniline have been recorded in the region 4000-400 cm and 3500-100 cm, respectively. The optimized molecular geometry, vibrational frequencies in ground state have been calculated using density functional B3LYP methods (DFT) with 6-31+G(d,p) and 6-311++G(d,p) basis sets. The observed FT-IR and FT-Raman vibrational frequencies ...

The theory of vibrational excitation transfer, which causes spectral diffusion and is also influenced by structural spectral diffusion, is developed and applied to systems consisting of vibrational chromophores. Excitation transfer induced spectral diffusion is the time-dependent change in vibrational frequency induced by an excitation on an initially excited molecule jumping to other molecules...