Electronic structure and intramolecular interactions in three methoxyphenol isomers

Simple item page
dc.contributor.authorIslam, SMAen_AU
dc.contributor.authorGanesan, Aen_AU
dc.contributor.authorAuchettl, Ren_AU
dc.contributor.authorPlekan, Oen_AU
dc.contributor.authorAcres, RGen_AU
dc.contributor.authorWang, Fen_AU
dc.contributor.authorPrince, KCen_AU
dc.date.accessioned2025-01-09T03:05:58Zen_AU
dc.date.available2025-01-09T03:05:58Zen_AU
dc.date.issued2018-10-07en_AU
dc.date.statistics2024-12-04en_AU
dc.description.abstractElectronic structures and intramolecular interactions of three methoxyphenol positional isomers and their rotamers have been studied using core X-ray photoelectron spectroscopy and quantum mechanical calculations. The structural calculations are benchmarked against published calculations of enthalpy of formation and rotational constants, and published experimental data. The good agreement obtained confirms the accuracy of the results. A single rotamer of each isomer was then selected and the C 1s photoelectron spectra calculated and compared with experiment. Good agreement is obtained, and the calculations were extended to investigate the effects of conformation. For 3-methoxyphenol, the difference in the C 1s binding energy of the conformers is small, <0.15 eV. For 2-methoxyphenol, whose ground state includes an OH⋯OCH3 hydrogen bond, the higher energy rotamers show the largest shifts for the methyl carbon atom, whereas the ring carbon bonded to OH hardly shifts The theoretical differences in core level energies of the two rotamers of 4-MP are still smaller, <0.05 eV. By comparing calculations neglecting or including final state relaxation upon ionization, the relaxation energy of the phenyl carbons in all isomers is found to be ∼0.5 eV, while that of the methyl groups is ∼1.3 eV. © 2018 Author(s).en_AU
dc.format.mediumPrinten_AU
dc.identifier.articlenumber134312en_AU
dc.identifier.citationIslam, S., Ganesan, A., Auchettl, R., Plekan, O., Acres, R. G., Wang, F., & Prince, K. C. (2018). Electronic structure and intramolecular interactions in three methoxyphenol isomers. The Journal of Chemical Physics, 149(13), 134312. doi:10.1063/1.5048691en_AU
dc.identifier.issn0021-9606en_AU
dc.identifier.issn1089-7690en_AU
dc.identifier.issue13en_AU
dc.identifier.journaltitleThe Journal of Chemical Physicsen_AU
dc.identifier.urihttps://doi.org/10.1063/1.5048691en_AU
dc.identifier.urihttps://apo.ansto.gov.au/handle/10238/15864en_AU
dc.identifier.volume149en_AU
dc.languageEnglishen_AU
dc.language.isoenen_AU
dc.publisherAIP Publishingen_AU
dc.subjectElectronic structureen_AU
dc.subjectIsomersen_AU
dc.subjectCarbonen_AU
dc.subjectHydrogenen_AU
dc.subjectAtomsen_AU
dc.subjectIonizationen_AU
dc.subjectQuantum mechanicsen_AU
dc.subjectPhotoelectron spectroscopyen_AU
dc.subjectElectron spectraen_AU
dc.subjectBondingen_AU
dc.subjectCalculation methodsen_AU
dc.titleElectronic structure and intramolecular interactions in three methoxyphenol isomersen_AU
dc.typeJournal Articleen_AU
Files
Original bundle
Now showing 1 - 1 of 1
Thumbnail Image
Name:
134312_1_online.pdf
Size:
2.28 MB
Format:
Adobe Portable Document Format
Description:
Download
License bundle
Now showing 1 - 1 of 1
Thumbnail Image
Name:
license.txt
Size:
1.66 KB
Format:
Plain Text
Description:
Download
Collections
Journal Articles