Abstract The molecule N 1 - N 2 -bis((pyridine-4-yl)methylene)benzene-1,2-diamine (NBPMB) was synthesized and characterized by FT-IR, FT-Raman and UV–Vis., spectra. To identify the stable structure of the molecule meticulous conformational analysis was performed. The observed (FT-IR and FT-Raman) spectral frequencies were compared with harmonic wavenumbers. The vibrational assignments were performed on the basis of the total energy distribution (TED). The optimized geometrical parameters are calculated and compared with experimental results. The non-linear optical behavior NBPMB molecule is analyzed using hyperpolarizability calculation. The charge transfer within the molecule and biological activity of NBPMB were calculated.

中文翻译：

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-N1-N2-bis((pyridine-4-yl)methylene) benzo-1,2-diamine 的振动和构象分析

摘要 合成了分子N 1 - N 2 -双((吡啶-4-基)亚甲基)苯-1,2-二胺(NBPMB)，并通过FT-IR、FT-Raman和UV-Vis光谱对其进行了表征。为了确定分子的稳定结构，进行了细致的构象分析。将观察到的（FT-IR 和 FT-Raman）光谱频率与谐波波数进行比较。振动分配是基于总能量分布 (TED) 进行的。计算优化后的几何参数并与实验结果进行比较。非线性光学行为 NBPMB 分子使用超极化计算进行分析。计算了 NBPMB 分子内的电荷转移和生物活性。