Sr[BO(OH)] ⋅ [B(OH)] ⋅ HO: A Strontium Borate That Shows Deep-Ultraviolet-Transparent Nonlinear Optical Properties.

A new noncentrosymmetric strontium borate, P1-Sr[BO(OH)] ⋅ [B(OH)] ⋅ HO (1), has been synthesized under the hydrothermal condition. The P1-Sr[BO(OH)] ⋅ [B(OH)] ⋅ HO shows a layered B-O network with 9-ring windows in the ab plane. Sr cations, HBO, and HO molecules are located in the voids of layers and interlayers, respectively.

BaBO(OH)·(HBO)(HO): A Possible Deep-Ultraviolet Nonlinear-Optical Barium Borate.

A new acentric barium borate, BaBO(OH)·(HBO)(HO) (), was synthesized via a hydrothermal process. Compound contains two different boron oxide units of [BO(OH)] anions and HBO molecules and features 9-ring channels along the axis in a layered structure. This barium borate is a possible deep-ultraviolet nonlinear-optical crystal for its moderate second-harmonic-generation signal and wide transparency window below 190 nm.

An Ultraviolet Nonlinear Optic Borate with 13-Ring Channels Constructed from Different Building Units.

Under solvothermal conditions, a chair open-framework borate, NaBO(HO)(HO) (1), has been synthesized. Compound 1 shows regular pores of zeolites as well as nonlinear optical (NLO) properties of borates. The large 13-ring channels of the boron oxide framework are constructed from different cluster units of BO and BO with three-ring units.

A density functional theory study of the CH(2)I(2) reaction on Ag(111): Thermodynamics, kinetics, and electronic structures.

Density functional theory calculation was performed to study the adsorption and reaction of CH(2)I(2) on Ag(111). Thermodynamically favorable reactions of CH(2)I(2) on Ag(111) are C-I bond ruptures and CH(2) coupling to form ethylene. The energy barriers for the C-I bond ruptures of chemisorbed CH(2)I(2) on Ag(111) are 0.

Study of absorption spectra and (hyper)polarizabilities of SiC(n) and Si(n)C (n=2-6) clusters using density functional response approach.

We theoretically investigate the absorption spectra, dipole polarizabilities, and first-order hyperpolarizabilities of SiC(n) and Si(n)C (n=2-6) clusters using the density functional response approach. Similar to other semiconductor clusters such as Si and gallium arsenide (GaAs) clusters, the absorption spectra of the SiC(n) and Si(n)C clusters show long absorption tails in the low-transition-energy region and strong absorption peaks in the high-transition-energy region (>4.0 eV).

Poly[mu-aqua-mu4-naphthalene-1,8-dicarboxylato-zinc(II)].

In the title complex, [Zn(C(12)H(6)O(4))(H(2)O)](n), a Zn(II) polymer based on naphthalene-1,8-dicarboxylate (1,8-nap), the Zn(II) atoms adopt an elongated octahedral coordination geometry. A zigzag chain is formed by mu(2)-aqua ligands and mu(2)-carboxylate groups of the 1,8-nap ligands. Adjacent parallel chains are further linked by 1,8-nap ligands, forming a twisted two-dimensional layer structure along the (100) plane.

Theoretical study of two-photon absorption in donor-acceptor chromophores tetraalkylammonium halide/carbon tetrabromide.

Two-photon absorption properties of a series of donor-acceptor chromophores of tetraalkylammonium halide/carbon tetrabromide ([NR4h.CBr4], h = Cl, Br, I; R = Me, Et, Pr) complexes are investigated in terms of the calculated results by the time-dependent density functional theory (TDDFT) technique combined with the sum-over-states (SOS) method. The modeling two-photon absorption spectra show that these charge-transfer complexes have large two-photon absorption (TPA) cross sections and the [NEt4I.