کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1233689 | 968814 | 2010 | 8 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Vibrational spectroscopic study and NBO analysis on bis(4-amino-5-mercapto-1,2,4-triazol-3-yl) methane using DFT method
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آنالیزی یا شیمی تجزیه
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
In this work, we report a combined experimental and theoretical study on molecular structure, vibrational spectra, NBO analysis of bis(4-amino-5-mercapto-1,2,4-triazol-3-yl) methane (BAMTM). The FT-Raman and FT-IR spectra of BAMTM were recorded in the solid phase. The molecular geometry, harmonic vibrational frequencies and bonding features of BAMTM in the ground state have been calculated by using density functional method (B3LYP) with standard 6-31G(d, p) basis set. Stability of the molecule arising from hyper conjugative interactions, charge delocalization has been analyzed using natural bond orbital (NBO) analysis. The calculated HOMO and LUMO energies show that charge transfer occurs within the molecule. Finally the theoretical spectrograms for FT-IR and FT-Raman spectra of the title molecule have been constructed which show good agreement with recorded spectra.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 77, Issue 4, November 2010, Pages 877-884
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 77, Issue 4, November 2010, Pages 877-884
نویسندگان
S. Subashchandrabose, Akhil R. Krishnan, H. Saleem, R. Parameswari, N. Sundaraganesan, V. Thanikachalam, G. Manikandan,