In this research, Quantum-mechanical calculations were performed at the HF method with the 6-31+G*basis set and at the B3LYP method with the 6-31+G* basis set in the gas phase and five solvents such as water, DMSO, methanol, ethanol and dichloromethane at six temperatures. According to these theoretical results of IR, we extracted thermo chemical parameters such as enthalpy (∆H Kcal/mol), Gibbs...

The population imbalance between nuclear singlet states and triplet of strongly coupled spin-1/2 pairs, also known as order, is well protected against several common relaxation mechanisms. We study the 13C pairs in aqueous solutions 1,2-13C2 squarate over a range pH values. order accessed by introducing 18O nuclei to break chemical equivalence. dianion equilibrium with hydrogen-squarate (SqH?) ...

in this research at the first metoprolol drug and its fullerene derivative were optimized. natural bond orbital (nbo), nuclear indepndent chemical shift (nics) and finally ir calculations, for these compounds were carried out at the b3lyp/6-31g* quantum chemistry level. different parameters such as energy levels, the amount of chemical shift in different atoms, the amount of homo/lumo, chemical...

Ceramide-monomethylaminoethylphosphonate has been isolated for the first time from the lipids of Tetrahymena pyriformis W and characterized on the basis of its chromatographic mobility, chemical analysis, and infrared and nuclear magnetic resonance properties.

We propose a method which should allow to measure the approach towards chemical equilibrium in nuclear collisions. The method is based on the analysis of event– by–event fluctuations. A simple numerical example is considered.

magnesium oxide nanotubes of finite length are investigated by the density functional theory (dft) at the b3lyp/6-31g (d) level. the (6, 0) zigzag and (4, 4) armchair of mgo nanotubes were considered and nuclear magnetic resonance properties including isotropic and anisotropic chemical shielding parameters (csi and csa) were calculated for 25mg and 17o atoms of the optimized structures for the ...