FT-IR, FT-Raman spectra and scaled quantum mechanical study of 2,3-dihydroxy pyridine and 2,4-dihyroxy-3-nitropyridine

Krishnakumar V; Muthunatesan S

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FT-IR, FT-Raman spectra and scaled quantum mechanical study of 2,3-dihydroxy pyridine and 2,4-dihyroxy-3-nitropyridine

机译：2,3-二羟基吡啶和2,4-二羟基-3-硝基吡啶的FT-IR，FT-Raman光谱和标度量子力学研究

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The vibrational spectra of 2,3-dibydroxy pyridine (DHP) and 2,4-dihyroxy-3-nitropyridine (DHNP) have been computed using B3LYP methodology and 6-31G** basis set. The solid phase FTIR and FT Raman spectra were recorded in the region 4000-400 and 3500-100 cm(-1), respectively. A close agreement was achieved between the observed and calculated frequencies by refinement of the scale factors. (c) 2006 Elsevier B.V. All rights reserved.

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《Spectrochimica acta, Part A. Molecular and biomolecular spectroscopy》 |2006年第4期|共8页
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Krishnakumar V; Muthunatesan S;
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正文语种 eng
中图分类分析化学;
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vibrational analysis; infrared and Raman spectra; DFT calculation; VIBRATIONAL-SPECTRA; FORCE-FIELDS; DENSITY; SPECTROSCOPY; DERIVATIVES; COMPLEXES; CONSTANTS; MOLVIB;

机译：振动分析;红外光谱和拉曼光谱;DFT计算;振动谱;力场;密度;光谱学;导数;络合物;常数;MOLVIB;

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FT-IR, FT-Raman spectra and scaled quantum mechanical study of 2,3-dihydroxy pyridine and 2,4-dihyroxy-3-nitropyridine

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