In the present work, two novel diamine-based benzylidine were synthesized via conventional reaction. The structures of the resulting N,N'-(ethane-1,2-diyl)bis[1-(3,5-dimethoxyphenyl)methanimine] (I) and N,N'-(ethane-1,2-diyl)bis{1-[4-(diethoxymethyl) phenyl]methanimine} (II) were established with the help of spectral-analytical techniques like; FTIR, ¹H, and ¹³C NMR spectrometry. The compounds were further characterized by TG/DSC. The structures were further confirmed by single-crystal XRD. Compounds I and II were analysed using Density Functional Theory (DFT) through the B3LYP method with 6–31G(d,p), as basis sets to determine bond lengths, bond angles, dihedral angles, Mulliken atomic charges and molecular electrostatic potential (MEP) of compounds. The MEP analysis revealed that electronegative elements in the structure possess the maximum electronic cloud. The distributions of the various atoms were probed by Mulliken population analysis. Hirshfeld surface analysis gives an idea about the close contacts associated with molecular interactions. Fingerprint plots of the Hirshfeld surfaces were used to locate and analyse the percentage of hydrogen bonding interactions.

在目前的工作中，通过常规反应合成了两种新型二胺基亚苄基。所得 N,N'-(ethane-1,2-diyl)bis[1-(3,5-dimethoxyphenyl)methanimine] (I)和 N,N'-(ethane-1,2-diyl) 的结构bis{1-[4-(diethoxymethyl) phenyl]methanimine} (II)是在光谱分析技术的帮助下建立的；FTIR、1H 和 13C NMR 光谱法。这些化合物通过 TG/DSC 进一步表征。通过单晶 XRD 进一步证实了结构。化合物I和II通过 B3LYP 方法使用密度泛函理论 (DFT) 以 6–31G(d,p) 作为基础组进行分析，以确定化合物的键长、键角、二面角、Mulliken 原子电荷和分子静电势 (MEP)。MEP 分析表明结构中的电负性元素拥有最大的电子云。通过 Mulliken 布居分析探索了各种原子的分布。Hirshfeld 表面分析给出了与分子相互作用相关的紧密接触的想法。Hirshfeld 表面的指纹图用于定位和分析氢键相互作用的百分比。