The 4-amino-N-[2 (diethylamino) ethyl] benzamide (procainamide)-tetraphenylborate complex was synthesized by reacting sodium tetraphenyl borate with 4-amino-N-[2 (diethylamino) ethyl] benzamide, chloride salt, and procainamide in deionized water at room temperature through an ion-associate reaction (green chemistry) at room temperature, and characterized by several physicochemical methods. The formation of ion-associate complex between bio-active molecules and/or organic molecules is crucial to comprehending the relationships between bioactive molecules and receptor interactions. The solid complex was characterized by infrared spectra, NMR, elemental analysis, and mass spectrometry, indicating the formation of ion-associate or ion-pair complex. The complex under study was examined for antibacterial activity. The ground state electronic characteristics of the S1 and S2 complex configurations were computed using the density functional theory (DFT) approach, using B3LYP level 6-311 G(d,p) basis sets. R2 = 0.9765 and 0.9556, respectively, indicate a strong correlation between the observed and theoretical 1H-NMR, and the relative error of vibrational frequencies for both configurations was acceptable, as well. HOMO and LUMO frontier molecular orbitals and molecular electrostatics using the optimized were used to obtain a potential map of the chemical. The n → π* UV absorption peak of the UV cutoff edge was detected for both configurations of the complex. Spectroscopic methods were structures used to characterize the structure (FT-IR and 1HNMR). In the ground state, DFT/B3LYP/6-311G(d,p) basis sets were used to determine the electrical and geometric properties of the S1 and S2 configurations of the title complex. Comparing the observed and calculated values for the S1 and S2 forms, the HOMO-LUMO energy gap of compounds was 3182 and 3231 eV, respectively. The small energy gap between HOMO and LUMO indicated that the compound was stable. In addition, the MEP reveals that positive potential sites were around the PR molecule, whereas negative potential sites were surrounding the TPB site of atoms. The UV absorption of both arrangements is comparable to the experimental UV spectrum.

中文翻译：

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4-氨基-N-[2(二乙氨基)乙基]苯甲酰胺四苯基硼酸盐离子缔合物的合成：表征、抗菌和计算研究。

4-氨基-N-[2(二乙氨基)乙基]苯甲酰胺(普鲁卡因胺)-四苯基硼酸盐络合物通过四苯基硼酸钠与4-氨基-N-[2(二乙氨基)乙基]苯甲酰胺、氯化物盐和普鲁卡因胺在在室温下通过离子缔合反应（绿色化学）在室温下去除离子水，并通过多种物理化学方法表征。生物活性分子和/或有机分子之间离子结合复合物的形成对于理解生物活性分子与受体相互作用之间的关系至关重要。固体复合物通过红外光谱、核磁共振、元素分析和质谱表征，表明形成了离子缔合或离子对复合物。对研究中的复合物进行了抗菌活性检测。使用密度泛函理论 (DFT) 方法，使用 B3LYP 级别 6-311 G(d,p) 基组计算 S1 和 S2 复杂配置的基态电子特性。R2 = 0.9765 和 0.9556，分别表明观察到的和理论的 1H-NMR 之间存在很强的相关性，并且两种配置的振动频率的相对误差也是可以接受的。使用优化的 HOMO 和 LUMO 前沿分子轨道和分子静电学用于获得化学物质的势图。对于复合物的两种配置，检测到 UV 截止边缘的 n → π* UV 吸收峰。光谱方法是用来表征结构的结构（FT-IR 和 1HNMR）。在基态，DFT/B3LYP/6-311G(d, p) 基组用于确定标题复合体的 S1 和 S2 配置的电气和几何特性。比较 S1 和 S2 形式的观察值和计算值，化合物的 HOMO-LUMO 能隙分别为 3182 和 3231 eV。HOMO 和 LUMO 之间的小能隙表明该化合物是稳定的。此外，MEP 显示正电位位点位于 PR 分子周围，而负电位位点位于原子的 TPB 位点周围。两种排列的紫外线吸收与实验紫外线光谱相当。HOMO 和 LUMO 之间的小能隙表明该化合物是稳定的。此外，MEP 显示正电位位点位于 PR 分子周围，而负电位位点位于原子的 TPB 位点周围。两种排列的紫外线吸收与实验紫外线光谱相当。HOMO 和 LUMO 之间的小能隙表明该化合物是稳定的。此外，MEP 显示正电位位点位于 PR 分子周围，而负电位位点位于原子的 TPB 位点周围。两种排列的紫外线吸收与实验紫外线光谱相当。