Komplexace anilidů s atomy bromu
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Abstract
Účelem této bakalářské práce je zopakovat DFT výpočty publikované v článku The complexation of anions by chloro- and cyanoacetanilides vydaném v časopise Supramolecular Chemistry autory Janou Müllerovou, Veronikou Zajícovou, Michalem Řezankou, Pavlem Matějkou, Michalem Čajanem a Ivanem Stiborem.Byla provedena konstrukce konformerů molekuly N-[3,5-bis(trifluoromethyl)fenyl]-2,2-dichloroacetamidu a jejich strukturní optimalizace za použití metody B3LYP a báze cc-pVDZ. U těchto struktur byla vypočtena vibrační spektra. Byla také studována jejich schopnost tvořit komplexy s bromidovým aniontem výpočtem energie komplexace.Byla provedena rešerše různých výpočetních metod a bází. Došlo také ke zopakování strukturní optimalizace pomocí různých zkoumaných metod a bází a vzájemnému porovnání výsledků.Údaje získané pomocí DFT výpočtu byly porovnány s těmi uvedenými ve zmíněném článku. Zjistilo se, že se získané výsledky shodují, což potvrzuje schopnost chloracetanilidu tvořit komplexy s bromidovým aniontem.
The goal of this thesis is to recalculate the results published in the paper The complexation of anions by chloro- and cyanoacetanilides published in the journal Supramolecular Chemistry byJana Müllerová, Veronika Zajícová, Michal Řezanka, Pavel Matějka,Michal Čajan & Ivan Stibor.Conformers of N-[3,5-bis(trifluoromethyl)phenyl]-2,2- dichloroace-tamide were constructed and a structural optimization was performed on them using the B3LYP method with the cc-pVDZ basis set. The vibration frequencies of these structures were then calculated. The ability of different conformers to form complexes with bromide anion was studied using energy and electric field gradient calculations.Different computational methods and basis sets were studied andused for structural optimizations. The results obtained using differentmethods and basis sets were mutually compared.The data obtained from DFT calculations were compared to theresults published in the aforementioned paper. It was found thatthe results were successfully repeated, confirming the ability of chloroacetanilide to form stable complexes with bromide anion.
The goal of this thesis is to recalculate the results published in the paper The complexation of anions by chloro- and cyanoacetanilides published in the journal Supramolecular Chemistry byJana Müllerová, Veronika Zajícová, Michal Řezanka, Pavel Matějka,Michal Čajan & Ivan Stibor.Conformers of N-[3,5-bis(trifluoromethyl)phenyl]-2,2- dichloroace-tamide were constructed and a structural optimization was performed on them using the B3LYP method with the cc-pVDZ basis set. The vibration frequencies of these structures were then calculated. The ability of different conformers to form complexes with bromide anion was studied using energy and electric field gradient calculations.Different computational methods and basis sets were studied andused for structural optimizations. The results obtained using differentmethods and basis sets were mutually compared.The data obtained from DFT calculations were compared to theresults published in the aforementioned paper. It was found thatthe results were successfully repeated, confirming the ability of chloroacetanilide to form stable complexes with bromide anion.
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Komplexy anilidů, DFT výpočty, výpočetní metody, anilide complexes, DFT calculation, computational chemistry methods