The reactions of propenyl magnesium halides with ethylene were studied using ab initio calculations. The structure of the transition state and the ground state were evaluated and obtained the structural properties, theoretical thermodynamic and kinetic data i.e. rate constants of the reactions. The methods used for calculations are RHF, B3LYP and MP2 with 6-31G* b...

The sensing properties of the paddlewheel-type metal dimer (M-BTC: M = Fe, Ni, Cu, Zn, and Pd) toward SO2 gas were theoretically investigated using density functional theory (DFT) at M06-L level theory. Single-point calculations carried M06 to correct energetic HOMO–LUMO energy gap. O-bound adsorption complex on center paddlewheels is found be thermodynamically favorable than S-bound ones. tren...

in the present work, the structural and electronic properties, and conductivity of (5,5) and (6,6) single walled carbon nanotubes in the ground state have done by using the hartree-fock and density functional theory dft-b3lyp/6-31g* level. delocalization of charge density between the bonding or lone pair and antibonding orbitals calculated by nbo (natural bond orbital) analysis. these methods a...

Zinc(II) complexes of antipodal beta-tetrasubstituted meso-tetraphenylporphyrin with trifluoromethyl (Zn(TPP(CF(3))(4)) (1a)), bromine (Zn(TPPBr(4)) (2a)), and methyl groups (Zn(TPP(CH(3))(4)) (3a)) were synthesized in order to examine the steric and the electronic effects of trifluoromethyl groups on the macrocycle. The analysis of X-ray crystal structures of the five-coordinate complexes Zn(T...

Light and flexible photovoltaic devices based on organic materials are extensively studied as an alternative to expensive and fragile silicon-based solar cells. The efficiency of these devices is rapidly increasing with the most recent power conversion efficiency (PCE) of greater than 8% bringing them closer to commercial viability. Further improvements are needed and can be achieved by optimiz...

The electronic structure of two series of small titanium oxide clusters, TiOy (y51 – 3) and (TiO2)n (n51 – 4), is studied using anion photoelectron spectroscopy. Vibrationally resolved spectra are obtained for TiO and TiO2 . Six low-lying electronic states for TiO are observed with five of these excited states resulting from multielectron transitions in the photodetachment processes. TiO2 is fo...

We show that adding chlorine atoms to conjugated cores is a general, effective route toward the design of n-type air-stable organic semiconductors. We find this to be true for acenes, phthalocyanines, and perylene tetracarboxylic diimide (PDI)-based molecules. This general finding opens new avenues in the design and synthesis of organic semiconductors. We compared a series of fluoro- and chloro...

Vanadium oxide clusters, (V2O5)n, have been predicted to possess interesting polyhedral cage structures, which may serve as ideal molecular models for oxide surfaces and catalysts. Here we examine the electronic properties of these oxide clusters via anion photoelectron spectroscopy for (V2O5)n(-) (n = 2-4), as well as for the 4d/5d species, Nb4O10(-) and Ta4O10(-). Well-resolved photoelectron ...