대한화학회지 (Journal of the Korean Chemical Society)

  • 제53권6호
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  • Pages.671-676
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  • 2009
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  • 1017-2548(pISSN)
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  • 2234-8530(eISSN)
대한화학회 (Korean Chemical Society)
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강철 부식 방지제인 메톨에 대한 이론적 계산

Theoretical Calculations of Metol as Corrosion Inhibitor of Steel

  • Gece, Gokhan (Department of Physical Chemistry, Faculty of Science, Ankara University)
  • 발행 : 2009.12.20
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초록

밀도 함수이론을 사용해 철 부식 방지제로써 메톨(N-메틸-p-아미노페놀 설페이트)에 대한 기하학적 및 전자구조에 대한 연구가 처음으로 기술되었다. B3LYP/6-31G+(d,p) 기저세트를 사용해 기상 및 액상에서 HOMO, LUMO, 에너지갭 (${\Delta}E$), 멀리칸하전 ($q_M$), 자연원자하전 ($q_n$)과 같은 양자화학적 변수들이 계산되었다. 부식방지메카니즘을 이해하기 위해 부식방지효율과 양자화학적 변수들간의 연관성이 논의되었다.

Described here for the first time is an investigation on geometrical and electronic molecular structure of metol (N-methyl-p-aminophenol sulphate) as corrosion inhibitor of steel using density functional theory (DFT) calculations. Quantum chemical parameters such as highest occupied molecular orbital energy (EHOMO), lowest unoccupied molecular orbital energy (ELUMO), energy gap ((${\Delta}E$), Mulliken charges (($q_M$) and natural atomic (($q_n$) charge have been calculated both for gas and aqueous phases by using B3LYP/6-31G+(d,p) basis set. The relation between the inhibition efficiency and quantum chemical parameters have been discussed in order to elucidate the inhibition mechanism of the title compound.

키워드

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피인용 문헌

  1. Experimental and theoretical study of the inhibition effects of some Schiff bases as corrosion inhibitors of aluminium in HCl 2011, https://doi.org/10.1002/maco.201106241
  2. A theoretical study of some hydroxamic acids as corrosion inhibitors for carbon steel vol.52, pp.10, 2010, https://doi.org/10.1016/j.corsci.2010.06.005