In this study, five new asymmetrical fullerene-free acceptor molecules (N1 to N5) have been designed for organic solar cell applications. Density functional theory and time dependent density has employed exploring the opto-electronic, photovoltaic geometric properties of molecules. A narrow energy band gap with high red-shifting in absorption spectrum noted. High open circuit voltage good value...

Benzimidazole and its derivatives are molecules that have diverse biological properties, therefore we synthesized studied a new benzimidazole to understand their physical/chemical properties. The compound was obtained through synthetic route, using graphite oxide, in the absence of solvent, with crystalline packaging supported by C–H…N C–H…π interactions. According frontier molecular orbitals, ...

Optimized geometries and adsorption energies obtained from non-local density functional calculations are presented for the adsorption of acetylene and ethylene on Ni(lll). Two cluster models, Ni4 and Nil4, are used. The best adsorption modes are #bridging and di-cr for acetylene and ethylene, respectively. In these orientations the overlap between the adsorbate frontier orbitals and the metal c...

The uranyl tetrachloride dianion (UO(2)Cl(4)(2-)) is observed in the gas phase using electrospray ionization and investigated by photoelectron spectroscopy and relativistic quantum chemical calculations. Photoelectron spectra of UO(2)Cl(4)(2-) are obtained at various photon energies and congested spectral features are observed. The free UO(2)Cl(4)(2-) dianion is found to be highly stable with a...

By making use of Janak’s interpolation in the Kohn-Sham method, together with an explicit and differentiable functional of the density for the exchange-correlation energy, like LDA or GGA, the second derivative of the energy with respect to the number of electrons, N, is evaluated from the derivative of the highest occupied molecular orbital (HOMO) with respect to N (left derivative), or from t...

A set of diphenyl ether herbicides [1] was examined with Comparative Molecular Field Analysis (CoMFA) using standard steric and electrostatic ®elds and alternative frontier orbitals as 3-D ®elds to explain observed Protoporphyrinogen oxidase (PPO) enzyme inhibition. Signi®cant CoMFA models were obtained utilizing standard CoMFA and the LUMO ®eld both together and separately. These ®ndings suppo...

The electronic origin of a large resistance change in nanoscale junctions incorporating spin-crossover molecules is demonstrated theoretically by using a combination of density functional theory and the nonequilibrium Green's function method for quantum transport. At the spin-crossover phase transition, there is a drastic change in the electronic gap between the frontier molecular orbitals. As ...

Charge transport characteristics of short double-strand (ds) DNA including mismatches are studied within a methodology combining molecular dynamics (MD) simulations and electronic structure calculations based on a fragment orbital approach. Electronic parameters and transmission probabilities are computed along the MD trajectory. We find that in the course of the MD simulation the energetic pos...

The standard polaron band model of doped organic semiconductors predicts that density-of-states shift into the π-π* gap to give a partially filled polaron band that pins the Fermi level. This picture neglects both Madelung and Hubbard interactions. Here we show using ultrahigh workfunction hole-doped model triarylamine-fluorene copolymers that Hubbard interaction strongly splits the singly-occu...

Z. Naturforsch. 38 b, 1635-1642 (1983); received June 7, 1983 Walk Rearrangement, Cyclopentadienylphosphanes, Molecular-Orbital Study The walk rearrangement of cyclopentadienylphosphanes and related compounds is analyzed on the basis of a quantum chemical study. Although according to orbital symmetry considerations the reaction takes place with retention of configuration (at the migrating atom)...