شماره ركورد كنفرانس :
3834
عنوان مقاله :
STUDY OF STRUCTURAL PROPERTIES OF THE HYBRID DENDRIMER (PPV-PAMAM) WITH CURCUMIN: A THEORETICAL CALCULATION APPROACH
پديدآورندگان :
Davoodi-BalaJaddeh Fatemeh faezehdavoodi69@gmail.com Faculty of Chemistry, Shahrood University of Technology, Shahrood, Iran; , Moosavi-Tekyeh Zainab Faculty of Chemistry, Shahrood University of Technology, Shahrood, Iran , Tayyari Sayyed Faramarz Department of Chemistry, Faculty of Science, Ferdowsi University of Mashhad, Mashhad, Iran
كليدواژه :
Hybrid dendrimer (PPV , PAMAM) , Curcumin , Density Functional Theory , HOMO , LUMO
عنوان كنفرانس :
نوزدهمين سمينار شيمي فيزيك ايران
چكيده فارسي :
In this work, theoretical calculation at the B3LYP level of theory was performed to analyse the molecular structure and binding energy of complex of the first generation of the hybrid (phenylenevinylene) polyamidoamine dendrimer with curcumine (TGD G1/Cur). The dipole moment, the chemical reactivity indices such as the hardness and softness index were calculated at the B3LYP/6-31G (d,p) level of theory. According to DFT calculation, there were two intermolecular hydrogen bonding interactions in TGD G1/Cur.
