شماره ركورد كنفرانس :
3834
عنوان مقاله :
THERMOCHEMICAL AND ELECTRONIC ASPECTS OF COMPLEXATION
IN ACYCLOVIR MODIFIED POLY (STYRENE-CO-MALEIC ANHYDRIDE)
COPPER NANOCATALYSTS: DFT AND QTAIM STUDY
پديدآورندگان :
Maleki Sahar sahar_maleki70@yahoo.com Department of Chemistry, Faculty of Physics Chemistry, Alzahra University, Vanak, Tehran, Iran; , Hosseinnejad Tayebeh tayebeh.hosseinnejad@gmail.com Department of Chemistry, Faculty of Physics Chemistry, Alzahra University, Vanak, Tehran, Iran; , M. Heravi Majid Department of Chemistry, Faculty of Physics Chemistry, Alzahra University, Vanak, Tehran, Iran
كليدواژه :
Acyclovir modified poly(styrene , co , maleic anhydride) , Copper nano particles , metal , ligand interaction , Density functional theory , Quantum theory of atoms in molecules , Polarized continuum model
عنوان كنفرانس :
نوزدهمين سمينار شيمي فيزيك ايران
چكيده فارسي :
In this research we have focused on energetics of complexation process and the nature of interactions between acyclovir on SMA as modified coordinating agent with copper ions from the thermochemical and electronic points of view. In this respect, we have designed effective computational models for CuI/modified SMA with different active coordinating sites. In order to present a quantitative description for experimental solvent effects, thermochemical properties of complexation reaction have been calculated in the presence of different solvents via density functional theory (DFT) and polarized continuum model (PCM) computations. Moreover, the mathematical properties of electron density functions have been analyzed topologically via quantum theory of atoms in molecules (QTAIM) approaches.
