Ring-whizzing was investigated by hybrid DFT methods in a number of polyene-Pt(diphosphinylethane) complexes. The polyenes included cyclopropenium(+), cyclobutadiene, cyclopentadienyl(+), hexafluorobenzene, cycloheptatrienyl(+), cyclooctatetraene, octafluorooctatetraene, 6-radialene, pentalene, phenalenium(+), naphthalene and octafluoronaphthalene. The HOMO of a d(10) ML2 group (with b2 symmetr...

In this report, a density functional theory (DFT) computational approach was used to investigate the structural and electronic properties of molecular hydrogens adsorbed on single-walled boron nitride nanotubes (BNNTs) with/without doped by group IV elements, such as carbon (C), silicon (Si), germanium (Ge) atom. The twelve hydrogen molecules (H2) were added outer surfaces BNNT frameworks. Geom...

Fe-N-C/peroxymonosulfate (PMS) systems have demonstrated selective oxidation of pollutants, but the underlying mechanism and reasons for variability remain unclear. In this work, we synthesized a highly active Fe-N-C catalyst derived from MOFs using pyrolysis protection strategy. We assessed its catalytic activity by employing PMS as an activator pollutant degradation. The presence Fe-Nx sites ...

Molecular engineering is driving the recent efficiency leaps in organic photovoltaics (OPVs). A presynthetic determination of frontier energy levels makes screening potential molecules more efficient, exhaustive, and cost-effective. Here, a convolutional neural network developed to predict highest occupied lowest unoccupied molecular orbital (HOMO/LUMO) donor for OPV. The model takes 2D structu...

This project is focused on discovering efficient, less expensive and tunable organicbased electron transport materials for application in organic photovoltaics (OPV) in an effort to replace more commonly used fullerene-based materials. The emphasis during the first six months of this project was more on the synthesis of new materials, with less emphasis on device fabrication that will ramp up d...

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...

Five benzimidazolyl functionalized linear and star-shaped molecules have been synthesized using Ullmann condensation methods. These molecules all possess deep LUMO energy levels and large HOMO-LUMO energy gaps ranging from 3.55 to 3.95 eV. All five compounds are fluorescent with emission in the UV region, and display high thermal and morphological stability. One of these star-shaped molecules, ...

Electronic circular dichroism and circularly polarized luminescence acid/base switching activity has been demonstrated in helicene-bipyridine proligand 1 a and in its "rollover" cycloplatinated derivative 2 a. Whereas proligand 1 a displays a strong bathochromic shift (>160 nm) of the nonpolarized and circularly polarized luminescence upon protonation, complex 2 a displays slightly stronger emi...

By using density functional theory (PBE and Grimme's dispersion correction) we studied how a stepwise addition of 4f electrons influences the geometries electronic properties lanthanide bisphthalocyanine (LnPc2) single-molecule magnets (SMMs). To handle convergence problems, which are common for compounds, tested DN, DND DNP basis sets. The calculations all fifteen bisphthalocyanines were possi...

in the present work, the quantum theoretical calculations of the molecular structure of the 1-(1, 3-benzothiazol-2-yl)-3-(thiophene-5-carbonyl) thiourea has been predicted and are evaluated using density functional theory (dft) in gas phase. the geometry of the title compound was optimized by b3lyp/6-311+g and b3lyp/6-311+g* methods and the experimental geometrical parameters of the title compo...