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Density Functional Theory (DFT), Structural Properties, Natural Band Orbital and Energy Studies of N-(2-Fluorophenyl)-2,6-dimethyl-1,3-dioxan-4-amine | ||
Journal of Chemical Reactivity and Synthesis | ||
مقاله 1، دوره 1، شماره 3، مرداد 2011، صفحه 1-11 اصل مقاله (649.21 K) | ||
نوع مقاله: Research Article | ||
نویسندگان | ||
Shahriar Ghammamy؛ Farzaneh Shomoossi؛ Amir Lashgari* | ||
Department of Chemistry, Faculty of Science, Imam Khomeini International University, Qazvin, Iran | ||
چکیده | ||
In this paper,N-(2-Fluorophenyl)-2,6-dimethyl-1,3-dioxan-4-amine (C12H16FNO2) optimized geometries and frequencies of the stationary point and energies in the ground state using DFT (B3LYP) methods with 6-311Gbasis set. The calculated HOMO and LUMO energies also confirmed that the charge transfer occurred within the molecule. Bond length and bond angles values forC12H16FNO2 were calculated by using B3LYP/ 6-311G. | ||
کلیدواژهها | ||
C12H16FNO2؛ Dioxan؛ DFT؛ HOMO؛ LOMO | ||
آمار تعداد مشاهده مقاله: 287 تعداد دریافت فایل اصل مقاله: 343 |