The calculation of optimized molecular structure and molecular hyperpolarizability of four new acridine-benzothiazolylamine chromophores (1-4) [2-nitro-6-(piperid-1-yl) acridine (1), 6-(benzothiazol-2-yl-amino)-2-nitro-acridine (2), 6-(6-ethylcarboxylate-benzothiazol-2-yl-amino)-2-nitroacridine (3), 6-(6-(beta-hydroxyethyl-benzothiazol-2-yl-amino)-2-nitroacridine (4)] have been investigated using ab initio methods. Ab initio optimization were performed at the Hartree-Fock level using STO-3G basis set. The first hyperpolarizabilities have been calculated at the Hartree-Fock method with 6-31G and 6-311G basis sets using Gaussian 98W. In general, the first hyperpolarizability is dependent on the choice of method and basis set. To understand this phenomenon in the context of molecular orbital picture, we examined the frontier molecular orbital energies of all the molecules by using HF/6-31G, 6-311G levels. The polarizability, anisotropy of polarizability and ground state dipole moment of all the molecules have also been calculated. These acridine-benzothiazolylamine chromophores display significant second-order molecular nonlinearity, beta (60.2-137.0 x 10(-30) esu) and provide the basis for future design of efficient nonlinear optical materials having the acridine-benzothiazolylamine core.

No abstract

We report the synthesis, characterization and electrical properties of lanthanide metal based bis-phthalocyanines, {M[Pc-(β-HHT)4]2} (HHT:1-hydroxyhexane-3-ylthio){ M [Formula: see text] Lu[Formula: see text] (2), Eu[Formula: see text] (3), and Yb[Formula: see text] (4)}. The interaction of bis-phthalocyanines with Ag[Formula: see text] and Pd[Formula: see text] metal ions were investigated by UV-vis spectroscopy and atomic force microscopy. Thin films of bis-phthalocyanine molecules were prepared by spin-coating method. The surface morphology of thin films were performed with Atomic Force Microscopy as further investigate. The electrical transport properties of ITO/Pc/Al devices were investigated. At low voltages all the films showed an ohmic conduction, whereas at higher voltage levels the conduction is dominated by space charged limited conduction with exponential distribution of trapping levels. Measurements of current density as a function of inverse temperature at constant applied voltage yielded a hole mobility values, μp[Formula: see text], [Formula: see text] and [Formula: see text] m2.sn[Formula: see text].V[Formula: see text] for lanthanium phthalocyanines. From the analysis of frequency, ω, dependence of electrical conductivity, σac. it was found that the [Formula: see text] obeys the power law given by σac = Aωs, in which the frequency exponent “s” decreases with temperature.

ABSTRACT:The 1 H and 13 C NMR chemical shifts of the 2,4-difluorobenzaldehyde isonicotinoylhydrazone (I) and 2,3-dichlorobenzaldehyde isonicotinoylhydrazone (II) were determined with the help of full spectral analysis. The geometry and electronic structure of the title compounds were investigated at both the ab initio Hartree-Fock and the B3LYP levels with 6-31+G(d,p) basis set. The NMR data were calculated by means of the GIAO, CSGT, and IGAIM methods. All quantum-chemical calculations, including those of NMR data, were performed by ab initio level HF and DFT methods. Excellent agreement between the theoretical and experimental results was found for the HF level

No abstract