The structures and properties of [n]sila-acenes (n=2-4) were investigated by density functional theory method. The results of calculations were obtained at B3LYP/6-311G (d,p) level on model species. Energetic criteria suggest that 2-1b (n=2), 3-1b (n=3), and 4-1b (n=4) isomers enjoy stabilization. By frontier orbital analysis, these systems are among the most stable of the family. Also, calcula...

ABSTRACT. Nonlinear optical (NLO) active guanidinium trichloroacetate (GTCA) crystal was synthesised and grown by using slow evaporation solution growth technique from mixed solvent. The characterized single X-ray diffraction (SXRD) powder (PXRD) analysis. Fourier transform infrared (FTIR) spectrum of GTCA recorded the frequency assignments various functional groups were compared with theoretic...

The structure and properties of niobapyrimidinium complex were examined by density functionaltheory method (mpw1pw91). The effect of solvent on the structural parameters, frontier orbitalenergies and hyperpolarizability (tot) of this molecule has been explored. The thermodynamicproperties of the title compound at different temperatures have been calculated. Also, the parasubstitutionseffect on ...

A series of chromophores y1–y3 based on the same bis(N,N-diethyl)aniline donor and the tricyanofuran acceptor (TCF) linked together via the modified thiophene π-conjugation with different isolated groups have been synthesized and systematically investigated in this paper. Density functional theory (DFT) was used to calculate the HOMO–LUMO energy gaps and first-order hyperpolarizability (β) of t...

We present an experimental and theoretical investigation into the coupling of C-O stretch vibrations of CO molecules adsorbed on Ru~001!. We employ surface infrared-visible ~IR-VIS! ~IV! and infrared-infraredvisible ~IR-IR-VIS! ~IIV! sum-frequency generation ~SFG! ~IV-SFG and IIV-SFG, respectively! to investigate the effects of the intermolecular coupling through the nonlinear optical response ...

Two kinds of dual functional carbazole-based chromophores are synthesized to enhance the photorefractive (PR) performance of the polymers by attaching the electron-donating and electronaccepting groups with a diazo bridge on the 3and 6-positions of the N-ethylcarbazole. The electrondonating group is N,N-diethanol aminophenyl. The electron-accepting group is either p-nitrophenyl or 5-nitrothiazo...

Nonlinear vibrational spectroscopies such as visible-infrared sum-frequency spectroscopy may serve as powerful probes of interfacial structure. Obtaining quantitative orientation information, however, has been limited by the required knowledge of the corresponding molecular-level nonlinear optical properties. We provide a general scheme for calculating the vibrational hyperpolarizability of any...

The possibility of obtaining metal cluster (M3O(+), M = Li, Na, K) supported pristine, B-doped and BN-doped graphene nanoflakes (GR, BGR and BNGR, respectively) has been investigated by carrying out density functional theory (DFT) based calculations. Thermochemical analysis reveals the good stability of M3O(+)@GR/BGR/BNGR moieties. The dynamic stability of M3O(+)@GR/BGR/BNGR moieties is confirm...