TY - JOUR ID - 34425 TI - A Thermodynamic Study on Nano-graphene Interaction with the Amino acid Phenylalanine in Acidic and Alkaline Conditions at Different Temperatures JO - International Journal of New Chemistry JA - IJNC LA - en SN - 2645-7237 AU - Zolfaghari, Mahnaz Sadat AD - Department of chemistry, Faculty of chemistry and petroleum sciences, Shahid Beheshti university, General campus evin, Tehran, Iran Y1 - 2018 PY - 2018 VL - 5 IS - 4 SP - 148 EP - 158 KW - phenylalanine amino acid KW - Graphene KW - base & acid binding position KW - density functional theory DO - 10.22034/ijnc.2018.34425 N2 - The project is comparing two types of calculation derived graphene. Which one of these carbon graphene linked to the phenylalanine amino acid from the acidic site (-COOH) and another from the base site (-NH2). For this purpose, at first the material contained in the both sides of reaction were geometrically optimized, then the calculation of the thermodynamic parameters performed on all of them. The amount of ∆H, ∆S and ∆G of this reaction at different temperatures in form of sum of parameters discrepancy in the products than reactants are obtained, and finally, the best temperature for the synthesis of derivations of phenylalanine - Graphene according to the obtained thermodynamic parameters were evaluated. UR - https://www.ijnc.ir/article_34425.html L1 - https://www.ijnc.ir/article_34425_8a262b613eb1dda3a08a711049e93672.pdf ER -