شماره ركورد كنفرانس :
4865
عنوان مقاله :
DFT Study Of Novel Drug Delivery Systems Comprising Nanoparticles Based On Chitosan Nanoparticles/Graphene Oxided/Folic Acide For Deliver Targeted Of The Chemotherapy Drugs
پديدآورندگان :
Hosseinia Seyede Mahtab 55hossini55@gmail.com Department of Chemistry, Amirkabir University of Technology؛ , soltanabadib azim bftazim.mf@gmail.com Faculty of Chemistry, Razi University؛ , Abdoussa Majid phdabdouss44@aut.ac.ir Department of Chemistry, Amirkabir University of Technology؛ , Mazinanic Saeedeh saeedeh.mazinani@gmail.com cNew Technologies Research Cente), Amirkabir University of Technology؛
كليدواژه :
DFT , Nanoparticles , HOMO , LUMO
عنوان كنفرانس :
بيست و دومين كنفرانس ملي شيمي فيزيك ايران
چكيده فارسي :
The optimized geometries, electronic structures, of Graphene Oxided (GO) and Nanoparticles Graphene+Oxided+Folic Acide (GOF) were investigated using density functional theory (DFT) calculations. This study was carried out using computerized calculations of Gaussian program in Becke 3-parameters Lee-Yang-Parr (B3lyp/6-31g level GO and GOF in gas phase. Also the stability, highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) levels, chemical hardness, and electrophilicity properties of GO and GOF calculated and compared each other’s.
