Investigation of spectroscopic studies and DFT calculations on glucofuranose derivatives of dithiophosphonates

Solak, Samet; Kiraz, Aslı Öztürk; Karakuş, Mehmet

doi:10.1080/10426507.2019.1599891

Cited by 2 publications

(1 citation statement)

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“…Molecular orbital refers to a single-electron wave function in molecules, which plays an important role in the analysis of molecular interactions, chemical activities, and the shape and composition of a molecular orbital [19,20]. In this study, molecular orbital calculations of the four types of ester lubricants has been carried out.…”

Section: Molecular Orbitalmentioning

confidence: 99%

Quantum mechanics/molecular mechanics studies on the intrinsic properties of typical ester oil molecules

Jia¹,

Li²,

Zhan³

et al. 2022

Mater. Res. Express

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The molecular structure of lubricating oil affects its lubrication properties, catalytic and hydrolytic stability, and anti-wear properties. Based on the idea of material genomics, researchers are trying to find the correlation between structural characteristics and functional performances of lubricating oil, but the correlation can only explore the influence weight of structural parameters on performance, it is also very important to research the influence mechanism. In this study, through quantum mechanics/molecular mechanics calculations, (i) the spatial configurations of four typical ester lubricants with different chain length structures were studied, (ii) effects of active functional groups and charge distribution on the properties of the ester lubricants were discussed, and (iii) electronic transition and molecular orbital contributions were compared. The calculated results are expected to provide considerable support for theoretical research on the anti-wear and anti-oxidation mechanisms of ester lubricants and assist the rapid design, development and application of lubricating materials.

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Section: Molecular Orbitalmentioning

confidence: 99%