The spectroscopic and optoelectronic investigations of (hydroxyl-2-propyl)-1-methyl-2-nitro-5-imidazole (secnidazole, C_7 H_11 N_3 O_3) molecule were performed using C13 H1 NMR chemical shifts, FT-IR spectroscopies. Molecular geometric optimizations, HOMO-LUMO properties molecular electrostatic potential (MPE) studied B3LYP functional in DFT method at the cc-pVDZ basis set. UV-Vis spectra title...

Polyacetylene (PA) polymers -(-CH=CH-), lead to large second hyperpolarizabilities (y) that increase with N. For small N the increase is quite rapid, eventually saturating (becoming linear in N) for N > N& Both experimental and theoretical attempts have been made to estimate N,Y,,. In 1994 this led to two Science papers, one obtaining NA, = 20 (semiempirical theory) and the other obtaining N,,,...

The angular dependence of the hyper-Rayleigh scattered light intensity from a suspension of bacteriorhodopsin has been analyzed. The observation calls for combination of the second-order nonlinear hyperpolarizability of the retinal chromophore with the linear refractive index of the apo-protein matrix. The structuring of the small nonlinear chromophore in the large linear matrix imparts propert...

An apparatus is described for the measurement of second-order nonlinear optical properties via hyper-Rayleigh scattering with 1 cm spectral resolution of the scattered light. The setup allows a complete investigation of the polarization dependence of the second-harmonic scattered light. The combination of good spectral resolution, polarization analysis, and high sensitivity allows the determina...

Although second harmonic generation (SHG) microscopy provides unique imaging advantages for voltage imaging and other biological applications, genetically-encoded SHG chromophores remain relatively unexplored. SHG only arises from non-centrosymmetric media, so an anisotropic arrangement of chromophores is essential to provide strong SHG signals. Here, inspired by the mechanism by which K-Ras4B ...

The compounds 4,4′-bis[(E)-2-R-vinyl]-2,2′bipyridyl {R = ferrocenyl [(Fcv)2bpy], octamethylferrocenyl [(Me8Fcv)2bpy] or 4-(diphenylamino)phenyl [(Dapv)2bpy]} are used to prepare eight new complexes with ZnCl2, Zn(OAc)2, or fac-Re Cl(CO)3 centers. The recently reported complex fac-ReCl(CO)3[(Dapv)2bpy] (Horvath, R. et al. Inorg. Chem. 2013, 52, 1304) is also studied. Electronic absorption spectr...

Theoretical study of the electronic structure, and nonlinear optical properties (NLO) analysis of 12-crown-4were done using Density Functional Theory (DFT) evaluations at the B3LYP/6-311G (d,p) level of theory. The optimized structure is nonlinear compound as indicated from the dihedral angles were presented. The calculated EHOMO and ELUMO energies of 12-Crown-4 (12CN4) ca...