Differences between exchange methods in exchange-only Kohn-Sham theory are highlighted by calculations of diatomic molecule total energies, uncoupled isotropic NMR shieldings, and HOMO-LUMO eigenvalue differences. Optimised effective potential (OEP) and Wu-Yang (WY) results are very similar. Localised Hartree-Fock (LHF) and Krieger-Li-Iafrate (KLI) results are close to one another, but are diff...

At the present theoretical study, DFT calculations were performed for elucidating thereaction, absorption energy and the quantum molecular descriptors including electronic chemical potential, chemical hardness, Homo, Lumo, band gap energy (Eg) and finding the most active nitrogen-doped graphene sheet (N-G) for absorption H2S, CH4, N2 and CO2 gases. Finally it found that nitrogen-doped gra...

The HOMO-LUMO map is found to be a useful tool for classifying p-electron configurations of fullerenes and identifying research questions about their adjacency spectra.

Structural, electronic and photovoltaic properties of pyrrole-furan copolymer incorporated with several electron-donating groups (EDGs) electron-withdrawing (EWGs) were investigated using density functional theory (DFT) time-dependent (TD-DFT). The intramolecular hydrogen bonding between the N…H site pyrrole O furan enhances a coplanar structure derivatives. substituted -NO2 shows significantly...

The energy position of the lowest unoccupied molecular orbital (LUMO) in 3,4,9,10-perylene-tetracarboxylic dianhydride (PTCDA) and dimethyl-3,4,9,10-perylenetetracarboxilic diimide (DiMePTCDI) was determined by investigating the energy level alignment at molecular semiconductor/GaAs(100) interfaces. Interface dipoles are found to form at the interfaces of both organic materials and consequently...

The electronic and optical properties of polythiophene (PT) for polymer light-emitting diodes (PLEDs) were calculated using density functional theory (DFT) time-dependent DFT. We the thiophene PT polymers with degrees polymerization (DP) from 2 to 30 monomers (T1–T30) their derivatives. associated highest occupied molecular orbital (HOMO) energy, lowest unoccupied (LUMO) band gaps, electron orb...

Important parameters of an organic semiconductor material are the electronic band gap (Eg) and position highest occupied lowest unoccupied bands versus vacuum. These called valence conduction for inorganic semiconductors. For semiconductors defining often molecular orbital (HOMO) (LUMO). One advantage semiconducting polymers is ability to tune HOMO LUMO levels by chemical design. The photovolta...

The toxicity of 14 industrially relevant organic chemicals was determined using freshly grown Vibrio fischeri bioluminescence inhibition assay. The results were compared to lyophilized V. fischeri, 96h fish, 48h Daphnia magna and 95h green algae bioassays. Reliability of octanol-water partition coefficient (K(ow)), and first order simple and valence molecular connectivity index ((1)chi, (1)chi(...

A new chromophore HK containing the cis,cis-1,7-diethoxy-3-isopropyljulolidine group as a novel electron-donor, thiophene as a π-conjugated bridge and a tricyanofuran (TCF) acceptor has been synthesized and systematically investigated in this paper. Its corresponding chromophore FTC using 4-(diethyl amino)benzyl as the electron donor group was also prepared for comparison. This is the first tim...