Single crystals of 8-hydroxy-5-nitroquinolinium p-toluene sulfonate (HNT) were grown by the slow evaporation solution growth technique. The structure was elucidated single-crystal X-ray diffraction analysis, and crystal belongs to monoclinic system with space group C2/c. crystallinity HNT studied powder analysis. presence functional groups determined FT-IR spectral band gap energy is estimated ...

The molecular structure of cyclohexanone was calculated by the B3LYP density functional model with 6311++G(d,p) basis set by Gaussian program. The results from natural bond orbital analysis have been analyzed in terms of the hybridization of atoms and the electronic structure of the title molecule. The formation of hydrogen bond was investigated using natural bond orbital calculation. The elect...

The propensity of molecules to spatially align along the polarization vector of intense, pulsed light fields is related to readily-accessible parameters (molecular polarizabilities, moment of inertia, peak intensity of the light and its pulse duration). Predictions can now be made of which molecules can be spatially aligned, and under what circumstances, upon irradiation by intense light. Accou...

The first hyperpolarizabilities ?HRS of substituted hexatriene molecules have been carried out to assess the effects bridge length, frequency dispersion as well solvent polarity. These calculations confirm particular behaviour hyperpolarizability ?HRS, depolarization ratio and anisotropy factor a function incident light impact expanding ?-conjugated limit improve .Finally, interplay between ?//...

We introduce a general optimization algorithm based on an interpolation of property values on a hypercube. Each vertex of the hypercube represents a molecule, while the interior of the interpolation represents a virtual superposition ("alchemical" mutation) of molecules. The resultant algorithm is similar to branch-and-bound/tree-search methods. We apply the algorithm to the optimization of the...

FT-IR and FT-Raman spectra of 2-phenyl-4H-3,1-benzoxazin-4-one were recorded and analyzed. The vibrational wavenumbers of the title compound have been computed using the HartreeFock and B3LYP levels of theory using 6-31G* basis set and compared with the experimental data. The results indicate that B3LYP calculations approximate the observed fundamental wavenumbers much better than the HF result...

Following on the recent experimental demonstration of a discrepancy between the nonlinear optical (NLO) behavior of several pi-conjugated chromophores and their assumed octupolar symmetry, the authors investigate how geometrical distortions influence the NLO response of multipolar push-pull molecules. Their analytical model is set on a basis of valence-bond and charge-transfer states to estimat...

a comprehensive study on the structural, electronic and nonlinear optical (nlo) properties of alumina nanostructures (al2o3)n with n = 2-5 belonging to the groups iii and vi dopants carried out by density functional theory. the nbo charges exhibit dopant atoms caused to the increasing charge transfer and introduces acceptor-donor model for nlo response of alumina nanostructures. under the influ...

A dmit salt: bis(tetraethylammonium)bis(1,3-dithiole-2-thione-4,5-dithiolato)cadium (CADMIT) was synthesized. The Optical Kerr Effect (OKE) signal of its acetonitrile solution was measured by femtosecond optical Kerr gate technique. Using CS2 OKE signal as reference signal measured under identical conditions, the third-order optical nonlinear susceptibility, , of the sample solution was obtain...