Semi Empirical Quantum Mechanical Methods for Tetracycline Interactions on Graphene
کد مقاله : 1018-PHYSCHEM20
راحله رستمیان *1، حسن به نژاد2
1دانشگاه تهران
2معاونت دانشجویی دانشگاه تهران
چکیده مقاله:
Graphene nanosheet (GNS) has been paid attention to as the thinnest molecule in the world. GNS has presented excellent benefits and utilizations which extremely depend on a large-scale preparation of high quality GNS. In this study the interaction between tetracycline (TC) molecule and GNS will be investigated using semi-empirical quantum mechanics calculations. The VdW energy interaction, Mulliken charges, and dipole moment calculated by computational approaches. These kind of interactions are important to better understand in drug delivery process, catalytic applications and it is also approved that the graphene new generation carbon family are promising materials for extracting TTC from water.
کلیدواژه ها:
Graphene nanosheet, Semi-empirical method, Tetracycline, Interaction.
وضعیت : مقاله برای ارائه به صورت پوستر پذیرفته شده است