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...

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...

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...

A luminescent bis(salicylaldiminato)zinc(II) Schiff-base complex, 1, is characterized by a concentration dependent second-order nonlinear optical response, related to the degree of aggregation of the complex in a dichloromethane solution. The formation of the monomeric adduct, by addition of a Lewis base, such as pyridine, to concentrated solutions of 1, leads to a switch-on of the quadratic hy...

A unidirectional ensemble of hemicyanine molecules was prepared by inserting the molecules into the vertical channels of a uniformly oriented zeolite (silicalite-1) film grown on a glass substrate. Fluorescence from this sample excited with light polarized along the vertical channel was 50 times larger than that excited with light polarized orthogonal to the vertical channel direction. These ve...

Third-harmonic generation (THG) spectroscopy was performed for oligo(1,4-phenyleneethynylene)s (OPEs) with terminal donor-acceptor (DA) substitution and compared to the results of merely donor substituted OPEs and regular OPE chains with 2,5-dipropoxy benzene rings. Both, extension of the conjugation and push-pull effect enhance the molecular hyperpolarizability gamma, even for the DAOPEs, whic...

A series of oligomers consisting of ethynyl-linked azobenzene units was prepared using Pd-catalyzed cross coupling. The linear and nonlinear optical properties of the oligomers were investigated. The molecular second hyperpolarizability, gamma, followed the power law gamma proportional, variant n(2.12+/-0.05) (n is the number of repeat units) for unusually large molecular lengths exceeding 360 ...

The equilibrium geometry and harmonic frequencies of the 6-methylnicotinic acid, were determined and analyzed at DFT level employing the basis set 6-311+G(d,p). The skeleton of the optimized molecule is non-planar. In general, a good agreement between experimental and calculated normal modes of vibrations has been observed. The molecular electrostatic potential surface has been used along with ...