Present study deals with the synthesis, characterization and corrosion inhibition effect of a hexafunctional cyclotriphosphazene derivative, namely 2,2,4,4,6,6-hexakis(oxiran-2-ylmethoxy)-1,3,5,2δ,4δ,6δ-triazatriphosphinine(HPGCP)for copper in 3 wt% NaCl medium. The synthesized HPGCP was characterized using numerous spectral techniques such as¹H, ¹³C, ³¹P NMR (Nuclear magnetic resonance) and Fourier-transform infrared spectroscopy (FT-IR) methods. Anti-corrosive effect of the HPGCP was measured using electrochemical and computational methods. Results showed that HPGCP exhibited highest protection efficiency of 95% at as low as 10⁻³ M concentration. Polarization studies showed that HPGCP acted as mixed type inhibitor and its adsorption obeyed the Langmuir adsorption isotherm model. Density Functional Theory (DFT) based computational studies demonstrate that HPGCP interacts with copper surface using donor-acceptor interactions in which three nitrogen atoms and six π-electrons of the cyclotriphosphazene ring play significant role in metal-inhibitor interactions. Molecular dynamic (MD) simulations study demonstrated that HPGCP spontaneously interacts with metallic surface using its electron rich centers and acquires the planar orientation. Experimental results were well corroborated with the computational results.

目前的研究涉及六官能环三磷腈衍生物2,2,4,4,6,6-六（环氧乙烷-2-基甲氧基）-1,3,5,2δ，4δ的合成，表征和缓蚀作用，用于3 wt％NaCl介质中的铜的6δ-三氮杂三膦（HPGCP）。使用多种光谱技术（例如¹ H，¹³ C，³¹ P NMR（核磁共振）和傅里叶变换红外光谱法（FT-IR））对合成的HPGCP进行表征。HPGCP的防腐蚀作用使用电化学和计算方法进行测量。结果表明，HPGCP在低至10 ^-3时显示出最高的95％的保护效率 M浓度。极化研究表明，HPGCP充当混合型抑制剂，其吸附遵循Langmuir吸附等温线模型。基于密度泛函理论（DFT）的计算研究表明，HPGCP使用供体-受体相互作用与铜表面相互作用，其中环三磷腈环的三个氮原子和六个π电子在金属-抑制剂相互作用中起重要作用。分子动力学（MD）模拟研究表明，HPGCP利用其富电子中心自发性地与金属表面相互作用并获得平面取向。实验结果与计算结果完全吻合。