کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
171042 458430 2011 8 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Theoretical calculations applied to the study of the energetics of reactions of methamphetamine synthesis and to the characterization of reactants, products and by-products
موضوعات مرتبط
مهندسی و علوم پایه مهندسی شیمی مهندسی شیمی (عمومی)
پیش نمایش صفحه اول مقاله
Theoretical calculations applied to the study of the energetics of reactions of methamphetamine synthesis and to the characterization of reactants, products and by-products
چکیده انگلیسی

Density Functional Theory (DFT) was used to perform quantum chemical calculations at B3LYP level, with the 6-31G** basis set, as implemented by the Spartan computer program. The entities studied are the reaction of synthesis of MDMA (3,4, methylene dioxymethamphetamine), and a number of analogs of methamphetamine. The analogs have also been geometry-optimized and their infrared vibrational frequencies were calculated.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Comptes Rendus Chimie - Volume 14, Issue 5, May 2011, Pages 503–510
نویسندگان
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