DFT & PM3 calculated charges on atoms in heterocyclic molecules and XPS
Source abstract
Abstract
Abstract The charges on the nitrogen and oxygen atoms computed by quantum chemical methods using Density Functional Theory (DFT) and semi-empirical Parameterized Model number 3 (PM3) for certain heterocyclic compounds used as corrosion inhibitors are compared for the first time with the data of X-ray photoelectron spectroscopy (XPS) studies. A contradiction between the results of DFT calculations and XPS data is found that leads to a somewhat critical approach to conclusions made on the basis of quantum chemical calculations as applied to the corrosion processes and mechanism of corrosion inhibition.
Source: openaire · Quality: candidate unverified · Source record ↗
Research context
OpenAlex topics: Corrosion Behavior and Inhibition · Concrete Corrosion and Durability · Hydrogen embrittlement and corrosion behaviors in metals
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
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