PROBING THE STRUCTURE-CORROSION INHIBITION PROPERTY RELATIONSHIP OF PYRROLE OLIGOMERS WITH DFT CALCULATIONS

Autor:	GECE, Gökhan, BİLGİÇ, Semra
Jazyk:	angličtina
Rok vydání:	2019
Předmět:	Engineering Chemical Pyrrole Polypyrrole Corrosion Inhibition Density Functional Theory Mühendislik Kimya
Zdroj:	Volume: 61, Issue: 1 55-68 Communications Faculty of Sciences University of Ankara Series B Chemistry and Chemical Engineering
ISSN:	1303-6017 2687-4806
Popis:	Density functional theory (DFT) calculations on pyrrole oligomers were carried out at the B3LYP/6-311+G(d,p) level to search the relationship between the molecular structure and corrosion inhibition. The electronic properties such as the highest occupiedmolecular orbital (HOMO), the lowest unoccupied molecular orbital (LUMO) energy levels, energy gap (LUMO-HOMO) and dipole moment were computed. It was found that these electronic values can explain some features of the inhibition phenomena.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=tubitakulakb::294d96e5c97bb8ed982d6f36addd27b6 https://dergipark.org.tr/tr/pub/communb/issue/51959/680091 Zobrazit plný text záznamu