Anti-corrosive surface effect of ascorbic acid caused on the ZnO nanoparticles — Experimental and theoretical investigations

Mydlova, Lucia; Kluza, Kamil; Halama, Maroš; Makowska‐Janusik, M.

doi:10.1016/j.apsusc.2019.03.324

Cited by 5 publications

(2 citation statements)

References 74 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…7), in which both substituents affect the polarity of the molecule. Following the concept of electron donation as the crucial mechanism for anti-corrosion properties [42], it is clear that the 1-naphthol derivatives with EWG substituents can inhibit corrosion due to the ability of such system to donate electrons (to neutralize radical species) and at the same time the presence of delocalized electrons from naphthalene ring stabilizes the molecule. Additionally, the second substituent (hydroxyl group) can behave as a shield protecting the system against electrons from the external medium.…”

Section: Global Reactivity Descriptorsmentioning

confidence: 99%

“…The electron transfer process could be also applied in the anti-corrosion treatment of organic molecules since it is based on the transfer of electrons between the studied molecule and structures forming a protected surface [42]. The type of a surface and in particular its charge distribution defining its chemical reactivity determine the properties of a prospective corrosion inhibitor.…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

1-Naphthols as components for multifunctional material systems (MFMS): the molecular modeling approach

Radkowska

Brągiel

2020

Struct Chem

View full text Add to dashboard Cite

Increasing research interests have been paid to developing efficient multifunctional material systems (MFMS) by using various composite materials, owing to their useful properties and good stability. Here, we systematically studied 1-naphthols, especially how the type and position of a substituent influence the reactivity and properties, using different electron-directing groups. During computations, important preparation guidelines for thiol derivatives of 1-naphthol were obtained. It is very interesting to note that some molecules could exhibit intramolecular O–H–O interactions. Careful theoretical investigation reveals that all the tested compounds are stable and the molecules with substituents in positions 4 and 8 are the least reactive. It is also worth noting that for the stability and polarizability tensor values, it is more favorable when both substituents are in the same benzene ring. Among tested 1-naphthols, the greatest values of alpha, beta, and gamma are more than 5, 60, and 110 times better respectively, than in the urea molecule; the change of electron-withdrawing group (EWG) to electron-donating group (EDG) increases NLO effects. This study provided a new scope of 1-naphthols applicability by using them as anti-corrosion materials and as very good materials for NLO devices due to the high stability of the aromatic structure coupled with polarity given by the substituents. Also, the understanding of IR vibrations for more complex organic compounds with thiol substituent has been improved.

show abstract

Section: Global Reactivity Descriptorsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%