Hema Tresa Varghese

TL;DR: The appearance of the Ag-O stretching mode at 237cm(-1) in the SERS spectrum along with theoretically calculated atomic charge density, leads us to suggest that the molecule is adsorbed through the oxygen atom with the molecular plane tilted on the colloidal silver surface.

TL;DR: In this paper, the surface enhanced Raman scattering (SERS) spectrum was recorded in a silver colloid and the vibrational wavenumbers of the compound have been computed using the Hartree-Fock/6-31G* basis.

TL;DR: The vibrational spectral analysis was carried out using FT-IR and FT-Raman spectroscopy for 1-(pyrid-4-yl)piperazine (PyPi) to determine the charge transfer within the molecule and with the molecular electrostatic potential map was applied for the reactivity assessment of PyPi molecule.

TL;DR: In this paper, the title compound was identified by nuclear magnetic resonance (NMR) and mass spectra, which are in agreement with reported structures, and the phenyl C-C stretching modes are equally active as strong bands in both IR and Raman spectra.

TL;DR: The optimized molecular structure, vibrational frequencies and corresponding vibrational assignments of 5-Chloro-2-[4-(trifluoromethyl)phenylcarbamoyl]phenyl acetate have been investigated experimentally and theoretically using Gaussian09 software package and the calculated first hyperpolarizability is comparable with the reported values of similar derivatives.