we have performed a density functional theory investigation on the structural and electronic properties of pristine and nitrogen-doped tio2 anatase nanoparticles as the adsorbents for removal and degradation of hydrazine molecules in the environment. we have presented the most stable adsorption configurations and examined the interaction of hydrazine molecule with these doped and undoped nanopa...

Based on the relationship between average local ionization energy Ī(r) and electron affinity Ā(r) with electronic Fukui functions, i.e., f−(r) f+(r), respectively, in this paper, we establish a connection nuclear functions beyond frontier molecular orbitals. As consequence of connection, obtain expressions interpreted as variation nucleophilicity or electrophilicity (weighted by orbital functio...

The inhibition activity of thione–thiol tautomers of 2-mercapto-1-methylimidazole (MMI), namely 1-methyl-1Himidazole-2 (3H)-thione (M1) and 1-methyl-1H-imidazole-2-thiol (M2) has been performed using density functional theory (DFT) B3LYP/6-311G (d, P) basis set level in order to elucidate the different inhibition efficiencies of these compounds as corrosion inhibitors. The calculated structural...

Electron transport properties of B-fullerenes, B80 and B100, are investigated with the use of the first-principles density functional theory (DFT), in conjunction with the Landauer-Büttiker formalism and compared with C-fullerene, C60, under similar conditions. The differential conductance and the tunnel current for B-fullerenes sandwiched between Au contacts are calculated to be much higher th...

To accelerate reactive events in molecular dynamics simulations we introduce a general bias potential scheme which depends only on the electronic degrees of freedom of the reactive system. This electronic reaction coordinate, which is expressed in terms of a penalty function of the one-electron orbital energies, has been applied to study different reaction pathways of s-cis-butadiene. Three dif...

The ground-state structure and frontier molecular orbital of D-π-A organic dyes, CFT1A, CFT2A, and CFT1PA were theoretically investigated using density functional theory (DFT) on B3LYP functional with 6-31G(d,p) basis set. The vertical excitation energies and absorption spectra were obtained using time-dependent DFT (TD-DFT). The adsorptions of these dyes on TiO(2) anatase (101) were carried ou...

BODIPY (4,4-difluoro-4-bora-3a,4a-diaza-s-indacenes) dyes possess intense absorption profiles that can be exploited in various light harvesting applications. However, redox stability and optimization of frontier molecular orbital energies in these dyes are critical for their successful incorporation into new solar cell materials. This article describes the synthesis and characterization of a fa...

A D-A (donor-acceptor)-type chromophore may twist or flatten in its excited state to form a TICT (twisted intramolecular charge transfer) state or a PICT (planar intramolecular charge transfer) state, respectively. What is the driving force behind this twisting or planarization? Which geometry will occur for a certain D-A chromophore? To answer these questions, both fragment orbital interaction...

The ring-current aromaticity of the bicalicene molecule arises, in spite of the 16 π carbon perimeter, from strong local diatropic circulations on the two pentagonal rings, as shown by current-density maps computed at the ipsocentric RHF/6-311G** and DFT/6-311G** levels of theory. Conjugated-circuit models cannot capture this pattern of circulation as it arises from 'ionic' contributions in a v...