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Journal of the Korean Chemical Society (JKCS)

ISSN 1017-2548(Print)
ISSN 2234-8530(Online)
Volume 53, Number 6
JKCSEZ 53(6)
December 20, 2009 

 
Title
Theoretical Calculations of Metol as Corrosion Inhibitor of Steel

강철 부식 방지제인 메톨에 대한 이론적 계산
Author
Gokhan Gece*

Gokhan Gece*
Keywords
메톨, 부식, 방지, 밀도함수이론 , Metol, Corrosion, Inhibitor, Density functional theory
Abstract
밀도 함수이론을 사용해 철 부식 방지제로써 메톨(N-메틸-p-아미노페놀 설페이트)에 대한 기하 학적 및 전자구조에 대한 연구가 처음으로 기술되었다. B3LYP/6-31G+(d,p) 기저세트를 사용해 기상 및 액상에서 HOMO, LUMO, 에너지갭 (ΔE), 멀리칸하전 (qM), 자연원자하전 (qn)과 같은 양자화학적 변수 들이 계산되었다. 부식방지메카니즘을 이해하기 위해 부식방지효율과 양자화학적 변수들간의 연관성 이 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 (ΔE), Mulliken charges (qM) and natural atomic (qn) 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.

Page
671 - 676
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