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Carbonyl substitution in -Diketonatodicarbonyl-rhodium(I) by Cyclo-octadiene: relationships with experimental, electronic and calculated parameters

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dc.contributor.author Conradie, Jeanet
dc.date.accessioned 2017-08-21T07:36:40Z
dc.date.available 2017-08-21T07:36:40Z
dc.date.created 2017-08
dc.date.issued 2013
dc.identifier.citation Jeanet Conradie, 2013 'Carbonyl Substitution in -Diketonatodicarbonyl-rhodium(I) by Cyclo-octadiene: Relationships with Experimental, Electronic and Calculated Parameters' S. Afr. J. Chem., 66, pp 54–59 en_US
dc.identifier.uri http://hdl.handle.net/10907/1434
dc.description.abstract The substitution rate constant of the reaction between [Rh( -diketonato)(CO)2] and cyclo-octadiene is related to various empirical parameters and density functional theory calculated energies and charges, -diketonato = R’COCHCOR. Results indicate that especially the Hammett meta substituent constants ( ), the Lever electronic parameters (EL) and the density functional theory calculated energies and charges predict the substitution rate constant to a high degree of accuracy, for example: ln k2=8.48 ( R+ R’) – 2.24 (R2=0.99)=31.8 pEL – 63.0 (R2=0.99)=– 9.16 EHOMO – 52.1 (R2=0.97)=101 pQMulliken(Rh(CO)2) – 49.9 (R2 = 0.99). en_US
dc.description.sponsorship South African National Research Foundation (NRF) en_US
dc.format.extent 6 p. en_US
dc.format.medium PDF en_US
dc.language.iso en en_US
dc.publisher S. Afr. J. Chem en_US
dc.relation.requires Adobe acrobat reader en_US
dc.subject BETA-diketone en_US
dc.subject Rhodium en_US
dc.subject Substitution en_US
dc.subject Dicarbonyl en_US
dc.subject Cyclo-octadiene en_US
dc.title Carbonyl substitution in -Diketonatodicarbonyl-rhodium(I) by Cyclo-octadiene: relationships with experimental, electronic and calculated parameters en_US
dc.type Article en_US
dc.rights.holder National Research Foundation en_US


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