6533b860fe1ef96bd12c2ebc

RESEARCH PRODUCT

Characterization of electronic properties of the Cr(CO)3 group in chromium, tricarbonyl [3-[(η6-aryl)methylene]-Z-1(3H)-isobenzofuranones] using spectral and theoretical methods

Erkki KolehmainenDusan LoosP. HrnčiarAlexander Perjéssy

subject

ArylOrganic ChemistrySubstituentInfrared spectroscopychemistry.chemical_elementPhotochemistryBiochemistryInorganic Chemistrychemistry.chemical_compoundChromiumchemistryGroup (periodic table)Materials ChemistryPhysical chemistryMoietyPhysical and Theoretical ChemistryMethyleneCarbon

description

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 Hammett substituent constants.

yearjournalcountryeditionlanguage
1999-11-01Journal of Organometallic Chemistry
https://doi.org/10.1016/s0022-328x(99)00461-1