对硝基氨基吡啶 N-氧化物的结构与振动研究：实验与理论相结合的研究
Structural and vibrational investigation of para-nitraminopyridine N-oxide. A combined experimental and theoretical studies.
作者信息
Oszust J, Baran J, Pietraszko A, Drozd M, Talik Z
机构信息
Department of Bioorganic Chemistry, University of Economics, 118/120 Komandorska str., 53-345 Wrocław, Poland.
出版信息
Spectrochim Acta A Mol Biomol Spectrosc. 2005 Dec;62(4-5):773-89. doi: 10.1016/j.saa.2005.03.005. Epub 2005 Apr 14.
The X-ray and vibrational spectroscopic analysis of para-nitraminopyridine N-oxide are reported. The crystals of investigated compound belong to P2(1) of the monoclinic system, Z=4, a=3.735 A, b=11.767 A, c=14.679 A and beta=93.27 degrees . Room temperature powder infrared and Raman spectra of the title compound and its deuterated analogue were measured. The molecular structure of p-nitraminopyridine N-oxide has been calculated with the aid of density functional (B3LYP) method with the extended 6-311++G(d,p) basis set. The calculated geometrical parameters of investigated molecule in gas phase were compared with experimental X-ray data. The harmonic frequencies, potential energy distribution (PED) and IR intensities of p-nitroaminopyridine N-oxide and its deuterated analogue were calculated with B3LYP method. The assignment of the experimental spectra has been made on the basis of the calculated PED. The time depend Hartree-Fock (TDHF) method was used for calculations of hyperpolarizability beta coefficient.
报道了对硝基氨基吡啶N-氧化物的X射线和振动光谱分析。所研究化合物的晶体属于单斜晶系的P2(1)，Z = 4，a = 3.735 Å，b = 11.767 Å，c = 14.679 Å，β = 93.27°。测量了标题化合物及其氘代类似物的室温粉末红外光谱和拉曼光谱。借助密度泛函（B3LYP）方法和扩展的6-311++G(d,p)基组计算了对硝基氨基吡啶N-氧化物的分子结构。将气相中所研究分子的计算几何参数与实验X射线数据进行了比较。用B3LYP方法计算了对硝基氨基吡啶N-氧化物及其氘代类似物的谐频、势能分布（PED）和红外强度。基于计算的PED对实验光谱进行了归属。使用含时Hartree-Fock（TDHF）方法计算超极化率β系数。
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