نوع مقاله : مقاله پژوهشی
نویسندگان
1 گروه شیمی، دانشکده علوم پایه، دانشگاه آزاد اسلامی واحد اسلامشهر، اسلامشهر، ایران
2 گروه شیمی، دانشکده علوم پایه، دانشگاه آزاد اسلامی واحد ورامین، پیشوا، ورامین، ایران
چکیده
چکیده تصویری
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کلیدواژه‌ها
موضوعات
عنوان مقاله [English]
نویسندگان [English]
In this study, since alkaloids are the main substance of many bitter drugs, so structural, electron, reactivity, aromaticity and thermochemical properties of alkaloid purine in the presence of a nanotube and in the absence of nanotubes are investigated. Therefore, the non-bonded interaction of single-wall boron nitride (8.8) with a length of 5 angstroms with theophylline has been studied theoretically. The effects of electron unconsideration, dipole-dipole interactions and spatial suppression on structural and electron properties and the reactivity of the theophylline structure in the presence of single-wall boron nitride nanotubes (8,8), using quantum mechanical calculations of density functional theory at B3LYP and 6-31G * basis set have been reviewed. Frequency calculations were performed to determine the thermodynamic functions and vibration frequencies in the gas phase. Also, NMR isotropic parameters are calculated using the GIAO method to obtain structural information, dynamic behavior and inter-molecular interactions, and the results obtained from NMR spectra are discussed and concluded.
کلیدواژه‌ها [English]
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