Abstract The newly synthesized Schiff base compound, (Z)- N -(naphthalen-2-yl)-1-(5-nitrothiophen-2-yl)methanimine, C 15 H 10 N 2 O 2 S, was characterized by IR, UV–Vis and X-ray diffraction technique. All of the theoretical calculations have been calculated at the LSDA, BVP86, B3LYP and B3PW91 levels of the density functional method (DFT) with the 6–311++G(d,p) basis set by Gaussian software. UV–Visible absorption spectra of the title compound dissolved in ethanol were recorded and computed using the time dependent density functional theory (TD-DFT). The harmonic vibrational frequencies of the title compound were calculated using the same methods. So as to determine most favorable conformation as theoretically, molecular energy profile of the title compound were obtained as a function of the selected torsion angle by steps of 10° in the range of −180° to +180° rotation around the bond. The conformational analysis is a relationship between the energy of the title compound and its geometry. It is demonstrated that comparison between the calculated and experimental results provide a very good agreement. The energetic behavior such as the total energy, atomic charges, dipole moment of the title compound in solvent media were examined using the same methods by applying the Onsager and the integral equation formalism polarizable continuum model (IEF-PCM).

中文翻译：

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(Z)-N-(naphthalen-2-yl)-1-(5-nitrothiophen-2-yl)methanimine的合成、晶体结构、光谱表征和理论计算

摘要 新合成的席夫碱化合物(Z)-N-(naphthalen-2-yl)-1-(5-nitrothiophen-2-yl)methanimine, C 15 H 10 N 2 O 2 S, 通过红外光谱表征, UV-Vis 和 X 射线衍射技术。所有的理论计算都是在密度泛函法 (DFT) 的 LSDA、BVP86、B3LYP 和 B3PW91 水平上计算的，使用 Gaussian 软件设置的 6-311++G(d,p) 基。使用时间相关密度泛函理论 (TD-DFT) 记录和计算溶解在乙醇中的标题化合物的紫外-可见吸收光谱。使用相同的方法计算标题化合物的谐波振动频率。为了从理论上确定最有利的构象，通过在-180°到+180°范围内围绕键旋转10°的步长，获得作为所选扭转角的函数的标题化合物的分子能量分布。构象分析是标题化合物的能量与其几何形状之间的关系。结果表明，计算结果和实验结果之间的比较提供了非常好的一致性。通过应用 Onsager 和积分方程形式化可极化连续介质模型 (IEF-PCM)，使用相同的方法检查能量行为，例如溶剂介质中标题化合物的总能量、原子电荷、偶极矩。结果表明，计算结果和实验结果之间的比较提供了非常好的一致性。通过应用 Onsager 和积分方程形式化可极化连续介质模型 (IEF-PCM)，使用相同的方法检查能量行为，例如溶剂介质中标题化合物的总能量、原子电荷、偶极矩。结果表明，计算结果和实验结果之间的比较提供了非常好的一致性。通过应用 Onsager 和积分方程形式化可极化连续介质模型 (IEF-PCM)，使用相同的方法检查能量行为，例如溶剂介质中标题化合物的总能量、原子电荷、偶极矩。