The first hyperpolarizability, /3, of a series of cyclic 6,6'-dinitro-l,l'-binaphthyl-2,2'-ethers has been analyzed with hyper-Rayleigh scattering and electric-field-induced second-harmonic-generation and compared with the absorption data and semi-empirical calculations. The results show the critical dependence of /3 on the conformation of the alkoxy donor and the dihedral angle of the binaphth...

This paper describes the development and optimization of chiral, nonpolar media with large second-order nonlinear optical responses. We employ molecular engineering, quantum-mechanical sum-over-states theory, and measurements of molecular hyperpolarizability by means of Kleinman-disallowed hyper-Rayleigh scattering in order to understand molecular properties. Then we analyze the appropriate arr...

Based on the molecular structure of novel fluorenone derivative named FO52, a series new molecules have been designed by extending its π-conjugated bridge and introducing electron donor or acceptor substituents. The electronic transition second-order non-linear optical response properties these derivatives were theoretically studied in detail using density functional theory computational method...

The topology analysis of electron localization function (ELF), localized orbital locator (LOL), the study nonlinear optical properties, thermal and biological activities cephalexin have been performed using DFT/B3LYP employing 6-311++G(d,p) basis sets. Mulliken atomic charge on atoms has calculated. quantities describing (NLO) properties like molecular polarizability (α), first hyperpolarizabil...

Two-photon absorption (TPA) cross sections of four representative series of octupolar molecules are theoretically investigated. The general structure--TPA-property relationship is described by using the effective four-state valence-bond three-charge-transfer model. As the charge-transfer character of the ground electronic state increases due to the strong donors or acceptors, (i) the transition...

We present the first analytic calculations of the geometrical gradients of the first hyperpolarizability tensors at the density-functional theory (DFT) level. We use the analytically calculated hyperpolarizability gradients to explore the importance of electron correlation effects, as described by DFT, on hyper-Raman spectra. In particular, we calculate the hyper-Raman spectra of the all-trans ...

The ground state geometrical energy, dipole moment, polarizability and first static hyperpolarizability of para-nitroaniline (PNA), 2-methyl-4-nitroaniline (MNA), N-methyl-4-nitroaniline (HMNA), N-methyl-2-methyl-4-nitroaniline (HMMNA), 4nitrodimethylaniline (NDMA) and N-(4-nitrophenyl)-N-methylaminoacetonitrile (NPAN) has been investigated by density functional theory (DFT) using B3LYP/6-311G*...