in recent years there has been considerable interest in the structures, energies and thermodynamics of(gan)4 clusters and it is the subject of many experimental and theoretical studies because of theirfundamental importance in chemical and physical process. all calculation of this study is carried outby gaussian 98. geometry optimization for (gan)4 nanocluster are be fulfilled at b3lyp, b1lypan...

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...

General lattice vibrational properties of minerals, particularly those properties which strongly influence the thermodynamic behavior, are discussed in this paper (the second of a series relating thermodynamic and lattice vibrational properties of minerals). Infrared (IR), Raman (R), and inelastic neutron scattering (INS) data are summarized, if known, for the following minerals: halite (INS), ...

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 ...

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 ...

conformational properties of n-aryl-1-azacyclooctan-5- ones with a p-methyl, m-methyl, and p-methoxy group as a substituent have been studied by 1h-nmr, 13c-nmr and ir spectroscopies. transannular interaction of the two functional groups have been examined from the ring inversion barriers and the carbonyl vibrational frequencies with reference to the corresponding data of the respective monofun...

The FT-IR, FT-Raman and SERS Spectra of 1-Chloro 4-Flurobenzene (C6H4CLF) have been recorded in the range 4000-400cm -1 , the optimized geometry,frequency and intensity of the vibrtional bands of C6H4CLFhave been obtained by DFT levels of theory with complete relaxation in the 6-311**G basis sets. A complete vibrational assignment, aided by the theoretical frequency analysis, has been proposed....

Vibrational spectroscopy has continued use as a powerful tool to characterize ionic liquids since the literature on room temperature molten salts experienced the rapid increase in number of publications in the 1990's. In the past years, infrared (IR) and Raman spectroscopies have provided insights on ionic interactions and the resulting liquid structure in ionic liquids. A large body of informa...

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 ...

Conformational properties of N-aryl-1-azacyclooctan-5- ones with a p-methyl, m-methyl, and p-methoxy group as a substituent have been studied by 1H-NMR, 13C-NMR and IR spectroscopies. Transannular interaction of the two functional groups have been examined from the ring inversion barriers and the carbonyl vibrational frequencies with reference to the corresponding data...