شماره ركورد كنفرانس :
3834
عنوان مقاله :
pKa calculation of benzodiazepines in aqueous solution: A theoretical approach
پديدآورندگان :
Ghalami-Choobar Bahram Department of Chemistry, Faculty of Science, University of Guilan, Rasht, Iran , Ghiami-Shomami Ali Department of Chemistry, Faculty of Science, University of Guilan, Rasht, Iran , Asadzadeh-Khanegah Soheila soheila.asadzadeh70@gmail.com Department of Chemistry, Faculty of Science, University of Guilan, Rasht, Iran;
كليدواژه :
pka , thermodynamic cycle , benzodiazepine , gas phase , solvation free energy
عنوان كنفرانس :
نوزدهمين سمينار شيمي فيزيك ايران
چكيده فارسي :
In this work, calculations of pKa values have been performed on the Flunitrazepam, Clonazepam and Nitrazepam drugs in aqueous solvent. Gas-phase energies were calculated by PBE1PBE/6-311+G(d,p) level of theory. Free energies of solvation were calculated by applying the polarizable continuum model (PCM) at the HF/6- 31+G(d) level of theory. The PCM calculations were employed with the UA0, UAHF and UAKS atomic radii. The results indicated the calculated pKa values by UAHF radii were better than other cavity models. Also, the good agreement between the experimental and the calculated pKa values of the Flunitrazepam, Clonazepam and Nitrazepam drugs in water solvent was observed.
