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...

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 calculation of crystal structure from X-ray diffraction data requires that the phases of the “structure factors” (Fourier coefficients) determined by scattering be deduced from the absolute values of those structure factors. Motivated by a question of Herbert Hauptman, we consider the problem of determining phases by direct algebraic means in the case of crystal structures with n equal atom...

The calculation of crystal structure from X-ray diffraction data requires that the phases of the " structure factors " (Fourier coefficients) determined by scattering be deduced from the absolute values of those structure factors. Motivated by a question of Herbert Hauptman, we consider the problem of determining phases by direct algebraic means in the case of crystal structures with n equal at...