Abstract A hetero aromatic nonlinear optical crystal, 2-amino-5-nitropyridinium sulfamate was synthesized by slow evaporation method. An optimized molecular structure and theoretical vibrational spectra were obtained and analyzed by use of density functional theory. The observed vibrational wavenumbers in the experimental spectra were compared with the calculated results. Scaled quantum mechanical force field methodology with normal coordinate analysis was used for the assignment of experimental infrared and Raman spectra. The second harmonic generation and photoluminescence properties of the crystal were studied. The charge transfer interaction between the donor acceptor moieties were obtained by means of natural bond orbital analysis.

中文翻译：

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2-氨基-5-硝基吡啶氨基磺酸盐的电荷转移相互作用和振动光谱研究

摘要 采用慢蒸发法合成了杂芳族非线性光学晶体2-氨基-5-硝基氨基吡啶鎓盐。利用密度泛函理论获得并分析了优化的分子结构和理论振动谱。将实验光谱中观察到的振动波数与计算结果进行比较。具有法向坐标分析的缩放量子力学力场方法用于分配实验红外光谱和拉曼光谱。研究了晶体的二次谐波产生和光致发光特性。通过自然键轨道分析获得供体受体部分之间的电荷转移相互作用。