A theoretical study on methamphetamine: geometry, energies, NMR and NBO

الموضوعات : Journal of Physical & Theoretical Chemistry

Jamileh Shakibayifar ¹ , Karim Zare ²

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تاريخ الإرسال : 20 الإثنين , ذو القعدة, 1435 تاريخ التأكيد : 20 الإثنين , ذو القعدة, 1435 تاريخ الإصدار : 04 الثلاثاء , رمضان, 1435

الکلمات المفتاحية: Methamphetamine, Theoretical, NBO, NMR,

ملخص المقالة :

The methamphetamine has been studied theoretically at the MP2 [1]/6-31G[2] level in gas phase.Methamphetamine has been investigated Via NMR, Frequencies Calculation and NBO analysis. Thestructure of methamphetamine was designed primarily using of Chem. Bio Draw and it geometry hasbeen optimized at the MP2/6-31G computational level. The present work consists the study of themethamphetamine reported in Fig1. Frequencies calculations have been carried out to confirm thatthe structure obtained correspond to energetic minima. The all calculations have been performed withthe Gaussian-03 program [3].