کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1233122 | 968804 | 2011 | 8 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Vibrational spectra and natural bond orbital analysis of the herbicidal molecule 2(4-chlorophenoxy)-2-methyl propionic acid
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آنالیزی یا شیمی تجزیه
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چکیده انگلیسی
The herbicide 2(4-chlorophenoxy)-2-methyl propionic acid (MCPP) has been subjected to NIR FT-Raman and infrared spectral studies. The optimized molecular structure, vibrational wavenumbers, IR intensities and Raman activities have been calculated by using density functional method (B3LYP) with the standard 6-31G(d) basis set. The calculated molecular geometry has been compared with the XRD data. The detailed assignments of the normal modes have been performed based on the potential energy distribution (PED) following the scaled quantum mechanical force field (SQMFF) methodology. The IR and Raman spectra have been plotted for the calculated wavenumbers. The simulated spectra satisfactorily coincide with the experimental spectra. The strong hyperconjugative interaction and charge delocalization that leads to the stability of the molecule have been investigated with the aid of natural bond orbital (NBO) analysis.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 78, Issue 2, February 2011, Pages 718-725
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 78, Issue 2, February 2011, Pages 718-725
نویسندگان
J. Clemy Monicka, C. James,