کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1234968 968840 2009 7 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Molecular structure and vibrational spectra of 3-amino-5-hydroxypyrazole by density functional method
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آنالیزی یا شیمی تجزیه
پیش نمایش صفحه اول مقاله
Molecular structure and vibrational spectra of 3-amino-5-hydroxypyrazole by density functional method
چکیده انگلیسی

In this work, we report a combined experimental and theoretical study on molecular and vibrational structure of 3-amino-5-hydroxypyrazole (3A5HP). The Fourier transform infrared and Fourier transform Raman spectra of 3A5HP were recorded in the solid phase. The molecular geometry and vibrational frequencies of 3A5HP in the ground state have been calculated by using the density functional method B3LYP with basis sets, 6-311++G(d,p), 6-311+G(3df,2p), 6-311+G(3df,2pd), CC-pVDZ, aug-CC-pVDZ and CC-pVTZ. The optimized geometrical parameters obtained by B3LYP show best agreement with the experimental values. The theoretical spectrograms for FT-IR and FT-Raman spectra of the title molecule have been constructed.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 71, Issue 5, January 2009, Pages 1776–1782
نویسندگان
, , ,