کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1234801 968836 2009 10 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Ab initio, density functional theory and structural studies of 4-amino-2-methylquinoline
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آنالیزی یا شیمی تجزیه
پیش نمایش صفحه اول مقاله
Ab initio, density functional theory and structural studies of 4-amino-2-methylquinoline
چکیده انگلیسی

The Fourier transform infrared (FTIR) and FT-Raman spectra of 4-amino-2-methylquinoline (AMQ) have been recorded in the range 4000–400 and 4000–100 cm−1, respectively. The experimental vibrational frequency was compared with the wavenumbers obtained theoretically by ab initio HF and DFT–B3LYP gradient calculations employing the standard 6-31G** and high level 6-311++G** basis sets for optimised geometry of the compound. The complete vibrational assignment and analysis of the fundamental modes of the compounds were carried out using the experimental FTIR and FT-Raman data, and quantum mechanical studies. The geometry and normal modes of vibration obtained from the HF and DFT methods are in good agreement with the experimental data. The potential energy distribution of the fundamental modes was calculated with ab initio force fields utilising Wilson's FG matrix method. The NH-π interactions and the influence of amino and methyl groups on the skeletal modes are investigated.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 74, Issue 2, 1 October 2009, Pages 375–384
نویسندگان
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