苯并咪唑及其衍生物缓蚀性能的定量构效关系研究

中国腐蚀与防护学报

2010, Vol. 30

Issue (5): 354-358

研究报告

本期目录 | 过刊浏览

苯并咪唑及其衍生物缓蚀性能的定量构效关系研究

胡松青¹,胡建春¹,郁金华²,石鑫¹,张军¹

1. 中国石油大学物理科学与技术学院东营 257061
2. 克拉玛依职业技术学院机械工程系独山子 833600

QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP STUDIES ON CORROSION INHIBITION OF BENZIMIDAZOLE AND ITS DERIVATIVES

HU Songqing¹, HU Jianchun¹, YU Jinhua², SHI Xin¹, ZHANG Jun¹

1. College of Physics Science & Technology，China University of Petroleum，Dongying 257061
2. Mechanical Engineering Department in Kelamayi Vocational Technique Institute, Dushanzi 833600

全文: PDF(8086 KB)

摘要: 用量子化学密度泛函理论（DFT）中的B3LYP方法，在6-31G*基组水平上计算了 20种苯并咪唑类缓蚀剂的6种量子化学参数，取其中16种缓蚀剂分子作为样本集对其缓蚀性能进行定量构效关系（QSAR）研究，通过回归分析筛选出影响缓蚀剂缓蚀性能的主要因素，建立了QSAR模型，并通过“Jackknife”法中的逐一抽取法检验模型。结果表明，最高占有轨道能量E_HOMO、总的负电荷TNC及疏水参数LogP对苯并咪唑类缓蚀剂的缓蚀性能有很大的贡献，经自由度校正的回归系数R_adj.=0.977，所得模型具有较高的稳定性。用4个预测集缓蚀剂分子对该模型的预测能力进行验证，结果显示该模型具有很好的预测能力。

关键词 ：量化参数, 缓蚀性能, 密度泛函理论, 定量构效关系

Abstract：By using density functional theory (DFT) method of quantum chemistry, 6 quantum chemistry parameters for 20 kinds of benzimidazole and its derivatives were calculated at B3LYP/6-31*G basis set levels. The quantitative structure-activity relationship (QSAR) of 16 derivatives was studied using regression analysis methods. Via a stepwise regression analysis, some main independent factors affecting the activity of the compounds were selected out, and the QSAR model was established. One-leave-one test and prediction set test were used to examine the relative equation. It has been found that energy of highest occupied molecular orbital (E_HOMO), total negative charge on moleculars (TNC), as well as lipophilicity index (LogP) are main independent factors contributing to corrosion inhibition. The regression coefficient adjusted by freedom is 0.977 and the QSAR model has a good stability and predictive ability for such corrosion inhibitors. We also analysed the inhibition mechanism of the benzimidazole derivatives.

Key words： quantum chemistry parameters corrosion inhibition density functional theory quantitative structure-activity relationship (QSAR)

收稿日期: 2009-03-26

ZTFLH:

O641

基金资助:

中石油中青年创新基金项目(2008D-5006-02，07E1021)和中石化普光气田缓蚀剂技术研究课题(309003)资助

通讯作者: 胡松青 E-mail: ccupc@163.com

Corresponding author: HU Song-Qing E-mail: ccupc@163.com

作者简介: 胡松青，1967年生，男，副教授，研究方向为油田腐蚀与防护

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引用本文:

胡松青,胡建春,郁金华,石鑫,张军. 苯并咪唑及其衍生物缓蚀性能的定量构效关系研究[J]. 中国腐蚀与防护学报, 2010, 30(5): 354-358.
HU Song-Jing, HU Jian-Chun. QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP STUDIES ON CORROSION INHIBITION OF BENZIMIDAZOLE AND ITS DERIVATIVES. J Chin Soc Corr Pro, 2010, 30(5): 354-358.

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https://www.jcscp.org/CN/ 或 https://www.jcscp.org/CN/Y2010/V30/I5/354

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