Nízkoenergetická oblast hyperplochy potenciální energie perindopril erbuminu byla popsána vysoce přesnými kvantově chemickými přístupy. Metodou B3LYP/6-31G** byla lokalizována čtyři minima a pro ně byly přístupem RI-MP2/aug-cc-pVDZ provedeny výpočty stabilizační energie. Výsledky těchto výpočtů byly využity pro získání termodynamických charakteristik zkoumaných struktur. (cs)
The low-energy region of the PES of perindopril ebumine was described using high-level quantum chemical approaches for the first time. Four minima were located using the B3LYP/6-31G** method and the supermolecule RI-MP2/aug-cc-pVDZ calculations of the stabilization energies were performed for them. The results of these calculations were subsequently employed to obtain the thermodynamic characteristics of the structures.
The low-energy region of the PES of perindopril ebumine was described using high-level quantum chemical approaches for the first time. Four minima were located using the B3LYP/6-31G** method and the supermolecule RI-MP2/aug-cc-pVDZ calculations of the stabilization energies were performed for them. The results of these calculations were subsequently employed to obtain the thermodynamic characteristics of the structures. (en)