• computational study of chemical properties in fullerene derivatives of (rs)-1-[4-(2-methoxyethyl)phenoxy]-3-[(propan-2-yl)amino]propan-2-ol or lopressor

    نویسندگان :
    جزئیات بیشتر مقاله
    • تاریخ ارائه: 1400/11/06
    • تاریخ انتشار در تی پی بین: 1400/11/06
    • تعداد بازدید: 261
    • تعداد پرسش و پاسخ ها: 0
    • شماره تماس ژورنال: 09122976055

    computational study of chemical properties in fullerene derivatives of (rs)-1-[4-(2-methoxyethyl)phenoxy]-3-[(propan-2-yl)amino]propan-2-ol or lopressor

    in this research at the first (rs)-1-[4-(2-methoxyethyl)phenoxy]-3-[(propan-2-yl)amino]propan-2-oland its fullerene derivative were optimized. nbo calculations and nmr for the complexes were carried out at the b3lyp/6-31g quantum chemistry level. different parameters such as energy levels, the amount of chemical shift in different atoms, the amount of homo/lumo, chemical potential (μ ), chemical hardness (η), thermodynamic properties was determined and the coefficients of hybrid bonds (π, σ) and the orbital portion of the bonds p (π, σ) was performed. in another part, the core and the valence electrons of atoms were compared. this drug as a major therapeutic category is antidepressant drug. in this study of fullerenes, we used nano drug carriers. the data in tables and graphs and shapes were compared and discussed.

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