Ab initio molecular orbital calculations on the interaction between Copper(I) and 5-nitrotetrazolate anion were done using different basis sets, at the HF, B3LYP and MP2 levels of theory. Three minima were found to 1A, 1B and IC structures of Cu(I)-5-NTz complex. At the B3LYP/LanL2DZ level, the energy difference between 1A and 1B was computed to be 8.18 kcal/mol, while that between 1A and 1C is...

Thermodynamics of reactions of vanadium oxide clusters with SO2 are studied at the BPW91/LANL2DZ level of theory. BPW91/LANL2DZ is insufficient to properly describe relative V-O and S-O bond strengths of vanadium and sulfur oxides. Calibration of theoretical results with experimental data is necessary to compute reliable enthalpy changes for reactions between VxOy and SO2. Theoretical results i...

The ability for density functional theory with the B3LYP lanl2dz basis set to predict 1st (Wave 1) and 2nd 2) reductions of diazine ring in a series thirty-seven (37) 1,4-di-N-oxide quinoxaline-2-carboxamide derivatives dimethylformamide was examined. B3LYP/lanl2dz method had strong correlation low experimental potentials Wave 1 2, respectively. There are nine identifiable analogs based on simi...

first-principle calculations were carried out to investigate the adsorption of co over cun nanoclusters. the structural, spectroscopic and electronic properties like optimized geometries, homo (highest occupied molecular orbital) and lumo (lowest unoccupied molecular orbital) energy levels, binding energy, adsorption energy, vibrational frequency and density of states (doss) of the pure cun nan...

Ab initio computational chemistry is finding increased use in the field of surface science, particularly in the study of adsorption. For semiconductor surfaces, such studies typically employ cluster models of the substrate. However, computational expense limits the cluster size and hence the type of adsorbate and range of adsorbatesubstrate interactions that it is feasible to investigate. It is...

The fluxional barrier of (dicarbonyl)[dihydrobis(3,5-dimethylpyrazol-1-yl)borato][eta-(1,2,3)-2-methylpropen-1-yl]-molybdenum (1) has been measured and a complete assignment of its (1)H, (13)C and (15)N NMR signals has been carried out. Theoretical calculations at the B3LYP/LANL2DZ level including GIAO absolute shieldings (sigma) have allowed to analyze the molecular contributions to the barrie...

EPR hyperfine coupling constants of dinitrobenzoic acid anion radicals were calculated by using (DFT) with the use B3LYP functional at LanL2DZ, LanL2MB, EPR-II, EPR-III, 6-31+G(d) and 6-31++ G(d,p) basis sets. It was found that LanL2DZ is best set from correlation graphs between theoretical experimental results. Thus, in this set, structures formed spectra distributions spin density all determi...

The 1,3-dipolar cycloaddition between glycine-derived azlactones with maleimides is efficiently catalyzed by the dimeric chiral complex [(S a)-Binap·AuTFA]2. The alanine-derived oxazolone only reacts with tert-butyl acrylate giving anomalous regiochemistry, which is explained and supported by Natural Resonance Theory and Nucleus Independent Chemical Shifts calculations. The origin of the high e...

This work is an extension of our investigations of the Kolbe--Schmitt reaction mechanism. The last step in the para route of the carboxylation reaction of alkali metal phenoxides is investigated at the B3LYP/LANL2DZ level of theory. Among several examined pathways, two mechanisms are proposed: the one involving a successive rearrangement of hydrogen and the other one based on the formation of f...