Quantum chemistry study on modification of poly (styrene-co-maleic anhydride) with 5-amino-4-imidazole carboxamide
کد مقاله : 1020-PHYSCHEM20
نویسندگان:
1طیبه حسین نژاد، 2شب ناز کشاورزی *، 1مجید ممهد هروی
1دانشگاه الزهرا
2دانشگاه آزاد اسلامی واحد علوم و تحقیقات
چکیده مقاله:
The imidization reaction of modified Poly (styrene-co-maleic anhydride) (SMA) with 5-amino-4-imidazole carboxamide can be occurred via two different amino nucleophilic sites to afford the poly (styrene-co-maleimide) (SMI). These two reaction modes were assessed comparatively from the structural and electronic viewpoints, using the quantum chemistry computations. For this purpose, the mathematical properties of electron density functions were calculated and analyzed topologically using density functional theory (DFT) and quantum theory of atoms in molecules (QTAIM) indicators. In overall, all of our calculated quantum chemical results approve the more electronic propensity to generate SMI-N-Amine maleimide compound. This theoretical feature as a firm basis usable for the high experimental affordance in producing SMI-N-Amine maleimide compound as poly (styrene-co-maleimide) (SMI).
کلیدواژه ها:
5-Amino-4-imidazole carboxamide; SMI; DFT; QTAIM approach
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