The geometric structures, electronic and molecular properties of the novel ionic paramagnetic ruthenium(III) complex-bis[1-butyl-2-(diphenylphosphanyl)-3-methylimidazolium]tetrachloridoruthenium(III) hexafluorophosphate, which was synthesized experimentally very recently, are investigated by means of first-principles calculations. The molecular structures consistent with the experiment were obt...

By exploiting freedoms in the definitions of "correlation," "exchange," and "Hartree" physics in ensemble systems, we better generalise the notion of "exact exchange" (EXX) to systems with fractional occupations of the frontier orbitals, arising in the dissociation limit of some molecules. We introduce the linear EXX ("LEXX") theory whose pair distribution and energy are explicitly piecewise li...

THEORETICAL AND EXPERIMENTAL STUDY OF STRUCTURE REACTIVITY RELATED TO METABOLISM TOXICITY PARACETAMOL. An experimental and theoretical approach on oxidative metabolism of paracetamol was applied for the pharmaceutical chemistry learning. Classical reactions, functional group identification, structural parameter, chemical reactivity using frontier orbitals Fukui index were used explaining main p...

The particle-particle random phase approximation (pp-RPA) is a promising method for studying charge transfer(CT) excitations. Through a detailed analysis on two-electron deficient systems, we show that the pp-RPA is always able to recover the long-distance asymptotic -1/R trend for CT excitations as a result of the concerted effect between orbital energies and the pp-RPA kernel. We also provide...

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...

The ability to directly follow and time-resolve the rearrangement of the nuclei within molecules is a frontier of science that requires atomic spatial and few-femtosecond temporal resolutions. While laser-induced electron diffraction can meet these requirements, it was recently concluded that molecules with particular orbital symmetries (such as πg) cannot be imaged using purely backscattering ...

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)...

We have investigated the photo- and electrochemical properties of five diketopyrrolopyrrole (DPP) derivatives both experimentally and theoretically. In the experimental study, we found that a blend of a DPP derivative named D2 and phenyl-C61-butyric acid methyl ester (PCBM) exhibits the highest internal quantum efficiency (IQE) and power convergence efficiency (PCE) among the five derivatives i...

N3 dye molecules [cis-bis(isothiocyanato)bis(2,2'-bipyridyl-4,4'-dicarboxylato)ruthenium(II)] are covalently attached to boron-doped nanocrystalline diamond (B:NCD) thin films through a combination of coupling chemistries, i.e., diazonium, Suzuki, and EDC-NHS. X-ray and ultraviolet photoelectron spectroscopy and near-edge X-ray absorption fine structure spectroscopy are used to verify the coval...

Porphyrins are widely used as dye molecules in solar cells. Knowing the energies of their frontier orbitals is crucial for optimizing the energy level structure of solar cells. We use near edge x-ray absorption fine structure (NEXAFS) spectroscopy to obtain the energy of the lowest unoccupied molecular orbital (LUMO) with respect to the N(1s) core level of the molecule. A systematic energy shif...