Theoretical Studies to Examine the Inhibition of Two New Thiourea Derivatives

سال انتشار: 1397
نوع سند: مقاله کنفرانسی
زبان: انگلیسی
مشاهده: 312

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شناسه ملی سند علمی:

ISOC26_094

تاریخ نمایه سازی: 2 شهریور 1398

چکیده مقاله:

Organic compounds containing heteroatoms such as N, O and S have been reported efficientcorrosion inhibitors for metals and alloys [1]. Quantum chemical calculations were performedfor two organic derivatives of thiourea as corrosion inhibitors using the density functionaltheory (DFT) method at the hybrid functional B3LYP level of theory with 6-31+G** basis set[2]. The optimized molecular structures and some electronic properties such as energy of thehighest occupied molecular orbital (EHOMO), energy of the lowest unoccupied molecular orbital(ELUMO), hardness (η), dipole moment (μ), polarizability (α), electronegativity(χ), globalelectrophilicity index (ω) and the fraction of the transferred electron (ΔN)were calculated anddiscussed [3]. The calculated parameters for inhibitors showed that thiourea 2 has well possiblefor inhibition of corrosion.

نویسندگان

Mariya Dehvari

Department of Chemistry, Faculty of Science, University of Sistan and Baluchestan, Zahedan, Iran

Mehdi Shahraki

Department of Chemistry, Faculty of Science, University of Sistan and Baluchestan, Zahedan, Iran

Mahdieh Darijani

Department of Chemistry, Faculty of Science, University of Sistan and Baluchestan, Zahedan, Iran