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W niniejszej pracy zastosowano przybliżenie hybrydowe B3LYP w badaniu oddziaływań międzymolekularnych, których wynikiem jest powstanie wiązania wodorowego w układzie 1:1 harman/akryloamid. Obliczono optymalizację geometrii oraz częstotliwości drgań czterech możliwych konfiguracji układu 1:1 harman/akryloamid z wykorzystaniem metody B3LYP/6-31G(d,p). Następnie, dla rozważanych układów obliczono energię...
In this study the geometry optimization of harmane using the semi-empirical (AM1, PM3, MNDO,) ab initio HF as well as the B3LYP method was performed. The calculated geometrical parameters of harmane were compared with the available crystallographic data to verify the extent to which theoretical models approximate the molecular structure of this compound. Additionally, some electronic properties of...
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