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؛
تعداد صفحه
2
كليدواژه
DFT , Nanoparticles , hydrogen bonding
سال انتشار
1398
عنوان كنفرانس
بيست و دومين كنفرانس ملي شيمي فيزيك ايران
زبان مدرك
انگليسي
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
كشور
ايران
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