Density Functional Theory (DFT), Structural Properties, NaturalBand Orbital and Energy Studies of N-(۲-Fluorophenyl)-۲,۶-dimethyl-۱,۳-dioxan-۴-amine
Publish Year: 1392
نوع سند: مقاله کنفرانسی
زبان: English
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شناسه ملی سند علمی:
COSPC01_009
تاریخ نمایه سازی: 30 شهریور 1402
Abstract:
In this paper, N-(۲-Fluorophenyl)-۲,۶-dimethyl-۱,۳-dioxan-۴-amine (C۱۲H۱۶FNO۲) optimized geometries andfrequencies of the stationary point and energies in the ground state using DFT (B۳LYP) methods with ۶-۳۱۱Gbasis set. The calculated HOMO and LUMO energies also confirmed that the charge transfer occurred withinthe molecule. Bond length and bond angles values for C ۱۲H۱۶FNO۲ were calculated by using B۳LYP/ ۶-۳۱۱G.
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Authors
Shahriar Ghammamy
Department of Chemistry, Faculty of Science, Imam Khomeini International University,Qazvin, Iran
Farzaneh Shomoossi
Department of Chemistry, Faculty of Science, Imam Khomeini International University,Qazvin, Iran
Amir Lashgari
Department of Chemistry, Faculty of Science, Imam Khomeini International University,Qazvin, Iran