The photogeneration of X2 is the key to achieving an efficient HX-splitting photocycle, as it more thermodynamically and kinetically challenging than its H2 half reaction counterpart. Here we report a strategy that enables Cl2 photoelimination from low-valent binuclear d9–d9 d9–d10 Ni complexes. We demonstrate importance metal–metal bond interaction for M–X photoactivation with combination TD-D...

The linear and nonlinear optical properties of two quadrupolar bithiophenes cyclopentadithiophenes have been investigated. At the 5,5′ positions central bi/dithiophene units, molecules possess 1,4-phenylalkynyl groups that bear either electron-donating (NPh2) or electron-withdrawing (SO2CF3) groups. were experimentally studied modelled via quantum chemistry computations key configurations confo...

Using the Gaussian09 software package, N-(6-(2-(dimethylamino)ethoxy)-5-fluoropyridin-3-yl)-2-(4-fluorophenyl)-5-(trifluoromethyl)pyrazolo[1,5 α]pyrimidine-7-amine(DFPA) theoretically optimal molecular structure, vibration frequencies and related vibrational movements of molecule were researched. The DFT(B3PW91 B3LYP) techniques' 6-311G(d,p) basis set was used to perform quantum chemical comput...

The implementation of OFDM transmitters typically consists of a discrete DFT matrix and a digital-to-analog (DAC) converter. Many existing results on the analysis of OFDM systems, e.g., spectral roll-off, are based on a convenient analog representation. In this paper, we show that the analog representation and the DFT-based OFDM transmitters are equivalent only in special cases. Using the analo...

The energy minima of systems made of an alanine molecule, a lithium cation and a various number of watermolecules have been determined with the help of quantum mechanical computations at the B3LYP DensityFunctional Theory level of computation and the standard 6-311++G (d,p) basis set. Several structures, close inenergy are found and the presence of one or two water molecules around the cation m...

Vibrational analysis of tellurium tetrachloride, TeCl , was 4 Ž . performed with Hartree]Fock HF , MP2, and generalized gradient Ž . approximation density functional theory DFT methods supplemented with Ž . polarized double-zeta split valence DZVP basis sets and relativistic effective Ž . core potentials RECP of Hay and Wadt. The molecular geometry is best w reproduced at the HF and MP2rRECP q ...

A gallium-catalyzed C–H propargylation of electron-rich arenes using bromoallenes is described. The development this reaction was first hampered by a side hydroarylation process catalyzed adventitious protons, easily generated from the solvent (1,2-dichloroethane). This hidden Brønsted acid catalysis could be bypassed K2CO3 as an insoluble base. unexpected compatibility base with Lewis catalyst...

• Non-equimolar high entropy alloys (HEAs) have potentially desirable properties. The set of small ordered structures (SSOS) method is applied to non-equimolar HEAs. SSOS can be efficiently quinary HEAs with a composition. Averaging scheme proposed deal the non-uniqueness solutions. Application suitable for high-throughput DFT. In this work, method, which was initially developed equimolar in so...