شماره ركورد كنفرانس :
4865
عنوان مقاله :
Hydrogen bonding in Systems Comprising Chitosan Nanoparticles/poly vinyl alcohol/Erythromycin
پديدآورندگان :
Hosseinia Seyede Mahtab 55hossini55@gmail.com Amirkabir University of Technology؛ , Soltanabadi Azim bftazim.mf@gmail.com Razi University؛ , Abdoussa , Majid phdabdouss44@aut.ac.ir Amirkabir University of Technology؛ , Mazinanic Saeedeh saeedeh.mazinani@gmail.com Amirkabir University of Technology؛
كليدواژه :
DFT , Nanoparticles , hydrogen bonding
عنوان كنفرانس :
بيست و دومين كنفرانس ملي شيمي فيزيك ايران
چكيده فارسي :
The optimized geometries, electronic structures, of Chitosan (CS), tripolyphosphate (TPP) and Nanoparticles/poly vinyl alcohol/Erythromycin (CHE) 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) TPP, CS and CHE in gas phase. In addition, quantum theory of atoms in molecules (AIM) were applied to analyzed hydrogen bonding (H-bonding) interactions. Also the stability, highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) levels, chemical hardness, and electrophilicity properties of CS and CHE calculated and compared each other’s
