The present work comprises of spectroscopic, crystal and in silico studies of 4-chloro-N,Ndiphenylbenzamide. Synthesis of the compound was done followed by respective characterization by different spectral approaches. The in silico studies of title compound was further performed to ascertain various structural and geometrical parameters. All the studies were carried out at thetheory level B3LYP functional and 6-31G (d, p) as basis set. The geometry and other structural aspects of 4-chloro- N,Ndiphenylbenzamide were confirmed by X-ray diffraction.

中文翻译：

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4-氯-N,N-二苯基苯甲酰胺的计算、光谱和单晶研究

目前的工作包括 4-氯-N,N-二苯基苯甲酰胺的光谱、晶体和计算机研究。完成化合物的合成，然后通过不同的光谱方法进行各自的表征。进一步对标题化合物进行了计算机模拟研究以确定各种结构和几何参数。所有研究均在理论水平 B3LYP 泛函和 6-31G (d, p) 作为基础进行。4-氯-N,N-二苯基苯甲酰胺的几何形状和其他结构方面通过X射线衍射得到证实。