7,9-Dibromobenzo[h]quinolin-10-ol (1), a benzo[h]quinolin-10-ol derivative, was synthesized and characterized by single-crystal X-ray diffraction. The crystal belongs to monoclinic space group P21/n, with a = 3.9573(4), b = 18.0416(18), c = 15.8210(16) Å, α = 90◦, β = 96.139(3)◦, and γ = 90◦. Compound 1 exhibits an intramolecular six-membered-ring hydrogen bond, from which excited-state intramo...

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 ...

Plausible mechanisms of the ultrafast electron injection and the significant dependence of the power conversion efficiency on the anchor group for the triphenylamine-based dye-sensitized TiO2 solar cells have been explored by the density functional calculations. Calculations show that the ultrafast charge recombination on the surface trap state of the dye-sensitized TiO2 system can be ascribed ...

The electronic and structural properties of retinal and four analogs were studied using semiempirical, ab initio Hartree-Fock, and density functional theory methods with the aim to evaluate the effects caused by some structural modifications in the ring bound to the polyenic chain and compared with the all-E-trans-retinal molecule. Therefore, some properties such as bond lengths, bond angles, a...

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...

Intervalence electron transfer reactions were studied computationally by means of density functional theory and constrained density functional theory (CDFT). Two ferrocene moieties, connected via various bridge structures, were used as model mixed-valence compounds in the computational investigation. Features of the frontier orbitals were analyzed to offer a qualitative account of the intervale...

Band gap modification for small-diameter (approximately 1 nm) silicon nanowires resulting from the use of different species for surface termination is investigated by density functional theory calculations. Because of quantum confinement, small-diameter wires exhibit a direct band gap that increases as the wire diameter narrows, irrespective of surface termination. This effect has been observed...

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...