德州学院学报
德州學院學報
덕주학원학보
JOURNAL OF DEZHOU UNIVERSITY
2015年
2期
33-39
,共7页
苯并咪唑衍生物%缓蚀剂%密度泛函理论%Fukui 指数
苯併咪唑衍生物%緩蝕劑%密度汎函理論%Fukui 指數
분병미서연생물%완식제%밀도범함이론%Fukui 지수
benzimidazole derivatives%corrosion inhibitors%density functional theory (DFT )%fukui function
采用量子化学密度泛函理论(DFT)/B3LYP 方法在6311+G(d,p)水平上对2苯基苯并咪唑(A)、2(4甲基苯基)苯并咪唑(B)、2(4氨基苯基)苯并咪唑(C)、2(4一甲氨基苯基)苯并咪唑(D)、2(4二甲氨基苯基)苯并咪唑(E)5种苯并咪唑衍生物缓蚀性能与结构之间可能存在的关系进行了研究,用 Fukui 指数分析了分子中反应活性位点.全局活性参数最高占据轨道能量(EHOMO )、能隙(△E)、电负性(x)及电子转移数(ΔN)表明5种物质的缓蚀性能顺序为 E>D>C>B>A.通过缓蚀剂分子质子化能(PA)分析,可以认为苯并咪唑类缓蚀剂在酸性环境中是以其吡啶 N 发生质子化形式存在,且通过咪唑环上大π键与金属之间发生作用.
採用量子化學密度汎函理論(DFT)/B3LYP 方法在6311+G(d,p)水平上對2苯基苯併咪唑(A)、2(4甲基苯基)苯併咪唑(B)、2(4氨基苯基)苯併咪唑(C)、2(4一甲氨基苯基)苯併咪唑(D)、2(4二甲氨基苯基)苯併咪唑(E)5種苯併咪唑衍生物緩蝕性能與結構之間可能存在的關繫進行瞭研究,用 Fukui 指數分析瞭分子中反應活性位點.全跼活性參數最高佔據軌道能量(EHOMO )、能隙(△E)、電負性(x)及電子轉移數(ΔN)錶明5種物質的緩蝕性能順序為 E>D>C>B>A.通過緩蝕劑分子質子化能(PA)分析,可以認為苯併咪唑類緩蝕劑在痠性環境中是以其吡啶 N 髮生質子化形式存在,且通過咪唑環上大π鍵與金屬之間髮生作用.
채용양자화학밀도범함이론(DFT)/B3LYP 방법재6311+G(d,p)수평상대2분기분병미서(A)、2(4갑기분기)분병미서(B)、2(4안기분기)분병미서(C)、2(4일갑안기분기)분병미서(D)、2(4이갑안기분기)분병미서(E)5충분병미서연생물완식성능여결구지간가능존재적관계진행료연구,용 Fukui 지수분석료분자중반응활성위점.전국활성삼수최고점거궤도능량(EHOMO )、능극(△E)、전부성(x)급전자전이수(ΔN)표명5충물질적완식성능순서위 E>D>C>B>A.통과완식제분자질자화능(PA)분석,가이인위분병미서류완식제재산성배경중시이기필정 N 발생질자화형식존재,차통과미서배상대π건여금속지간발생작용.
In this paper,a theoretical study of five new benzimidazole derivatives,2-phenyl benzimidazole (A),2-(4-methyl phenyl)benzimidazole (B),2-(4-amino phenyl)benzimidazole (C),2-(4-methylamino phenyl)benzimidazole (D)and 2-(4-two methylamino phenyl)benzimidazole (E),was performed using density functional theory (DFT)at the B3LYP/6-31 1G + (d,p)level in order to evaluate the possible relationship between corrosion inhibition efficiencies and electronic properties of molecules.In addition, the local reactivity was analyzed through the Fukui function.The global chemical reactivity parameters, such as EHOMO ,energy gap (△E),electronegativity(x)and the fraction of electrons transferred from the inhibitor molecule to the metallic atom (△N)showed that the efficiency order of the five inhibitors was E>D>C>B>A.By analyzing the proton affinities it may be considered that these compounds existed as their stable protonated forms when the nitrogen atoms of pyridine were protonated.The results show that transferring electrons through delocalized bond is the primary way between benzimidazole derivatives and metal.
