2,3-二羟基吡啶和2,4-二羟基-3-硝基吡啶的傅里叶变换红外光谱、傅里叶变换拉曼光谱及标度量子力学研究
FT-IR, FT-Raman spectra and scaled quantum mechanical study of 2,3-dihydroxy pyridine and 2,4-dihyroxy-3-nitropyridine.
作者信息
Krishnakumar V, Muthunatesan S
机构信息
Department of Physics, Periyar University, Salem 636011, India.
出版信息
Spectrochim Acta A Mol Biomol Spectrosc. 2006 Nov;65(3-4):818-25. doi: 10.1016/j.saa.2005.12.039. Epub 2006 Mar 30.
The vibrational spectra of 2,3-dihydroxy 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.
已使用B3LYP方法和6-31G**基组计算了2,3-二羟基吡啶（DHP）和2,4-二羟基-3-硝基吡啶（DHNP）的振动光谱。分别在4000 - 400 cm⁻¹和3500 - 100 cm⁻¹区域记录了固相傅里叶变换红外光谱（FTIR）和傅里叶变换拉曼光谱（FT Raman）。通过对比例因子的优化，观测频率与计算频率之间取得了密切的一致性。
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