苯并咪唑类缓蚀剂的3D-QSAR研究及分子设计

采用比较分子场分析法(CoMFA)和比较分子相似性指数分析法(CoMSIA), 对苯并咪唑衍生物抗盐酸腐蚀的缓蚀性能进行了三维定量构效关系研究, 并使用留一法交叉验证手段对3D-QSAR模型的稳定性及预测能力进行了分析. 结果表明, 立体场、静电场和氢键供体场(电子给体)是影响苯并咪唑缓蚀剂缓蚀性能的主要因素; 所构建的CoMFA模型(q2=0.541, R2=0.996)和CoMSIA模型(q2=0.581, R2=0.987)均具有较好的统计学稳定性和预测能力. 基于3D-QSAR等势图设计出了几种具有较好缓蚀性能的苯并咪唑化合物, 为油气田新型缓蚀剂的研发提供了一种新思路.

3D-QSAR Study and Molecular Design of Benzimidazole Derivatives as Corrosion Inhibitors

The Three-dimensional quantitative stucture-activity relationship(3D-QSAR) of benzimidazole derivatives as corrosion inhibitors in hydrochloric acid was studied using Comparative Molecular Field Analysis (CoMFA) and Comparative Molecular Similarity Indices Analysis (CoMSIA) methods, and the stability and predictive ability of the 3D-QSAR model were examined by “leave- one- out” (LOO) cross- validation method. The results indicated that steric, electrostatic and hydrogen-bond donor fields were main factors to inhibition performance. CoMFA (q2=0.541，R2=0.996) and CoMSIA (q2=0.581，R2=0.987) models had better statistical stability and predictive ability. New benzimidazole molecules with excellent corrosion inhibition properties were designed by 3D-QSAR contour maps. These results suggested that it was available to introduce 3D-QSAR methods into the field of corrosion inhibitor, and the method provided a new train of thought for the research and development of corrosion inhibitor in the oil and gas field.