0000000000846581

AUTHOR

P. Hrnčiar

showing 2 related works from this author

17O NMR chemical shifts of 3-(substituted methylene)-(Z)-1(3H)-isobenzofuranones: correlations with IR stretching wavenumbers and AM1 charges

1998

chemistry.chemical_compoundchemistryComputational chemistryChemical shiftOrganic chemistryGeneral Materials ScienceGeneral ChemistryMethyleneMagnetic Resonance in Chemistry
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Characterization of electronic properties of the Cr(CO)3 group in chromium, tricarbonyl [3-[(η6-aryl)methylene]-Z-1(3H)-isobenzofuranones] using spec…

1999

Abstract The IR, 13C- and 17O-NMR spectral characteristics of the Cr(CO)3 group in a series of eight chromium, tricarbonyl[3-[(η6-aryl)methylene]-Z-1(3H)-isobenzofuranones] were correlated mutually as well as with theoretical data obtained by optimized MMX force-field and EHT calculations. The net charges on the carbon and oxygen atoms of the CO group and their differences were found as the most appropriate quantitative characteristics for the electronic properties of the Cr(CO)3 group. Using the results of the previously reported linear correlations, the electron-withdrawing effect of the PhCr(CO)3 moiety, weakened by the back-donation effect, was estimated as σα≅0.45 on the scale of Hamm…

ArylOrganic ChemistrySubstituentInfrared spectroscopychemistry.chemical_elementPhotochemistryBiochemistryInorganic Chemistrychemistry.chemical_compoundChromiumchemistryGroup (periodic table)Materials ChemistryPhysical chemistryMoietyPhysical and Theoretical ChemistryMethyleneCarbonJournal of Organometallic Chemistry
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