Molecular structure and mild steel/HCl corrosion inhibition of 4,5-Dicyanoimidazole: Vibrational, electrochemical and quantum mechanical calculations

Ahmed M. Abuelela, Mahmoud A. Bedair, Wajdi M. Zoghaib, Lee D. Wilson, Tarek A. Mohamed*

*المؤلف المقابل لهذا العمل

نتاج البحث: المساهمة في مجلةمراجعة النظراء

33 اقتباسات (Scopus)

ملخص

Raman (3500-50 cm−1) and FT-ATR/FT-infrared (3500-500/4000-200 cm−1) spectrum of 4,5-Dicyanoimidazole (DCI) were recorded and analyzed by normal coordinate analysis calculations. In addition, we have studied the molecular structure of DCI by means of B3LYP Density Functional Theory (DFT) using 6-31g(d) basis set. Aided by computational outcomes, all vibrational bands were assigned quantitatively to their corresponding fundamentals. The corrosion inhibition efficiency of DCI towards mild steel in 1.0 M HCl has been investigated experimentally and theoretically. Electrochemical impedance spectroscopy, electrochemical frequency modulation and polarization measurements along with thermodynamic predictions were assigned to both the anodic and cathodic inhibition. DCI-metal interactions and charge reallocation were analyzed in terms of Frontier molecular orbital (FMO) and Natural bond orbital (NBO) analysis. Global reactivity descriptors; ionization potential (IP), electron affinity (A), electronegativity (χ), chemical potential (µ), chemical hardness (η), and electrophilicity index have been calculated and assigned to the inhibition efficiency. Good correlation between the theoretical calculations and experimental measurments has been achieved. The results are compared with similar molecular systems whenever appropriate.

اللغة الأصليةEnglish
رقم المقال129647
دوريةJournal of Molecular Structure
مستوى الصوت1230
المعرِّفات الرقمية للأشياء
حالة النشرPublished - أبريل 15 2021

ASJC Scopus subject areas

  • ???subjectarea.asjc.1600.1602???
  • ???subjectarea.asjc.1600.1607???
  • ???subjectarea.asjc.1600.1605???
  • ???subjectarea.asjc.1600.1604???

بصمة

أدرس بدقة موضوعات البحث “Molecular structure and mild steel/HCl corrosion inhibition of 4,5-Dicyanoimidazole: Vibrational, electrochemical and quantum mechanical calculations'. فهما يشكلان معًا بصمة فريدة.

قم بذكر هذا