The 6-311G(d,p) and SDD basis sets have been used to calculate the vibration frequencies, DFT/B3LYP approach was optimize structure. energy gap of molecule has calculated using lowest unoccupied molecular orbital (LUMO) with highest occupied (HOMO). stability charge delocalization Title investigated natural bond (NBO) analysis. dipole moment, polarizability, first-order hyperpolarizability, as ...

Migalastat (Galafold) is a pharmacological chaperone indicated for the long term treatment fabry disease rare genetic disorder in adults. Quantum chemical calculations of energy, geometrical shape and vibrational wavenumbers have been accomplished by usage DFT method. The specific exploration infrared spectra compound underneath look at centered on potential energy distribution (PED). Dipole mo...

This work demonstrates by means of DFT and ab initio calculations that recognition of alkali cations can be achieved by probing the variations of the second-order nonlinear optical properties along the commutation process in spiropyran/merocyanine systems. Due to the ability of the merocyanine isomer to complex metal cations, the switching between the two forms is accompanied by large contrasts...

The vibrational wavenumbers of sulphaguanidine were calculated using Gaussian03 software at different levels and compared with experimentally observed data. The predicted infrared intensities, Raman activities and first hyperpolarizability are reported. The calculated geometrical parameters (DFT) are in agreement with that of similar derivatives. The potential energy scan studies for different ...

A very sensitive experimental setup for accurate wavelength-dependent hyper-Rayleigh scattering (HRS) measurements of the molecular first hyperpolarizability beta in the broad fundamental wavelength range of 600 to 1800 nm is presented. The setup makes use of a stable continuously tunable picosecond optical parametric amplifier with kilohertz repetition rate. To correct for multi-photon fluores...

We report on the influence of molecular chemical structure on second harmonic activity in several homologous series of self-assembling short chain polymers containing both molecularly rigid and flexible segments and known to form supramolecular nanostructures. The second-order nonlinear optical susceptibility and physical structure of films formed by these molecules were investigated by second ...

Density Functional Theory (DFT) calculations were employed to investigate the structural characteristics, electronic properties, and nonlinear optical properties of Benzyne-Based Chromophores at B3LYP/6-31G(d,p) level. The effects on the hyperpolarizabilities of various donor and acceptor substituent (H, F, Cl, Br, Me, NH2, OH, NH3+, COOH, CHO, CN, NO,NO2 ) were studied. The results reveale...

FT-IR and FT-Raman spectra of 1-(5,5-dioxido-10H-phenothiazin-10-yl)ethanone were recorded and analyzed. The vibrational wavenumbers were computed using B3LYP/6-31G∗ and SDD basis. Potential energy distribution of normal modes of vibrations was done using GAR2PED program. The HOMO and LUMO analysis is used to determine the charge transfer within the molecule. The stability of the molecule arisi...

The transition between two distinct mechanisms for the laser-induced field-free orientation of CO molecules is observed via measurements of orientation revival times and subsequent comparison to theoretical calculations. In the first mechanism, which we find responsible for the orientation of CO up to peak intensities of 8 × 10(13) W/cm(2), the molecules are impulsively oriented through the hyp...

The structural and vibrational properties of 6-(2-(2,4-dinitrophenylhydrazano)-tetrahydro-2thioxopyrimidin-4(1H)-one (3) prepared by condensation of synthesized thiobarbituric acid (1) with 2,4-dinitrophenylhydrazine (2) were studied using experimental FT-IR, FT-Raman, NMR spectra and theoretical calculations based on the density functional method were the simulated spectra coincides with exper...