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Mol-ecules of the title compound, C(14)H(16)N(2)S(2), have a centre of inversion in the middle of the -CH(2)-CH(2)- bond; the (C(4)H(3)S)(CH(3))C=N-CH(2)- moiety is almost planar (r.m.s. deviation for non-H atoms 0.027 Å).
The donor organic sensitizers and acceptor inorganic part (e.g. TiO2 nanoparticles) gained significant attention in the field of photo-excitation, electrochemistry and hetero-junction solar cells. In the present study structural, electronic and charge transport parameters have been calculated with respected to benzothiazole- and indole-based squaraine dyes as donor while Si/TiO2 as acceptor then compared with previously studied hetero-junction solar cell materials. We have optimized the ground state geometries of benzothiazole- and indole-based squaraine dyes by density functional theory (DFT). The geometries of neutral, cation and anion species have been optimized by restricted and unrestricted B3LYP/6-31G** level of theories, respectively. The 2-3-(2-ethoxy-2- oxoethyl)benzo[d]thiazol-2(3H)-ylidene)methyl)-4-((3-(2-ethoxy-2-oxoethyl)benzo[d]-thiazol-3-ium-2-yl)methyl-ene)-3-oxocyclobut-1-enolate (BTSQD1) has been synthesized by our group. Moreover, we have designed derivatives of the benzothiazole-(BTSQD2 and BTSQD3 which have –COOH and –OCH3 at terminal –R positions, respectively) and indole-based squaraine dyes (ISQD1-ISQD3). The structures of the benzothiazole- and indole-based dyes investigated here are same except that in later ones the “sulfur” has been substituted by -C(CH3)2. We have compared the geometries, electronic properties, ionization potentials, electron affinities, reorganization energies, relationship between the energies of highest occupied molecular orbitals/lowest unoccupied molecular orbitals and open-circuit voltages (Voc), diagonal band gaps and short circuit current densities (Jsc), fill factors (FF) and factors affecting on the external quantum efficiency.
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
With respect to the planar five-membered ring of the title compound, C(16)H(15)N(3)O(2)S, the phenyl ring is aligned at 47.0 (1)° and the phenyl-ene ring at 37.6 (1)°. The amino group has the N atom in a pyramidal geometry; the group is a hydrogen-bond donor to the sulfonyl O atom of one mol-ecule and to the pyrazole N atom of another mol-ecule, resulting in the formation of a layer parallel to the bc plane.
A bis-chalcone has been synthesized by reaction of 3-acetyl-2,5-dimethylfuran and terephthalaldehyde in ethanolic NaOH at room temperature: (2E,2'E)-3,3'-(1,4-phenylene)bis(1-(2,5-dimethylfuran-3-yl)prop-2-en-1-one) (3) was obtained in high yield. The structure of this compound was established by elemental analysis, IR, 1H NMR, 13C NMR and EI-MS spectral analysis.
A polymeric hybrid nanocomposite, namely polythiophene tin(IV)phosphate (PTh–SnP), was expediently synthesized by incorporating polythiophene (PTh) in tin phosphate (SnP) to enhance the conducting behavior and sorption of heavy metal ions by porous polymeric cation exchanger. Composite was characterized by Fourier Transform-Infra Red and Transmission Electron Microscopy. The dc electrical conductivity studies carried out on the composite, showed conductivity within the range of 4.0 × 10−2–1.0 × 10−3 S/cm−1; measured by a 4-in line-probe dc electrical conductivity measuring technique. Ion-exchange kinetics for few divalent metal ions was evaluated by particle diffusion-controlled ion-exchange phenomenon at four different temperatures. The particle diffusion mechanism is confirmed by the linear τ (dimensionless time parameter) vs t (time) plots. The exchange processes thus controlled by the diffusion within the exchanger particle for the systems studies herein. Some physical parameters like self-diffusion coefficient (D0), energy of activation (Ea) and entropy (ΔS°) have been evaluated under conditions favoring a particle diffusion-controlled mechanism.
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
