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• W2017046385 endingPage "139" @default.
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• W2017046385 abstract "In an effort to quantitatively estimate steric contributions to the aquation rates of a series of structurally related cobalt(III) tetraamine complexes, strain energy minimization calculations have been performed on the reactant and some plausible transition state structures. Free energies of activation Δ G * obs , are factored as: Δ G * obs , = Δ G * bb + Δ G * strain + Δ G * CF + Δ G * solvation + … where Δ G * bb is the free energy change associated with bond breaking, Δ G * solvation is the solvation free energy difference between the reactant and a proposed transition stare, Δ G * CF is the difference in crystal field stabilization between the reactant and a proposed transition state, and Δ G * strain is the strain energy difference between the reactant complex and a proposed transition state. The activation energy for the aquation of a hypothetical ‘strain free’ complex is defined as Δ G * int and reflects the energy required for the bond breaking step with all other terms. For the cations trans -( RR,SS )-dichloro-1,8- diamino-3,6-diazaoctanecobalt(III)( trans [Co(2,2,2- tet)Cl 2 ] + ), trans -(RR,SS)- or trans -( RS )-dichloro-1.9- diamino-3,7-diazanonanecobalt(III)(trans [Co(2,3,2- tet)Cl 2 ] + and trans -( RS )-dichloro-1,10-diamino-4,7- diazadecanecobalt(III)( trans [Co(3,2,3-tet)Cl 2 ] + ) Δ G * int is found to be a constant 123 kJ/mol. For the trans -dichlorocobalt(III) complexes with the ligands 1,4,7,10-tetraazacyclotridecane([13]-ane-N 4 ), 1,4,8, 11-tetraazacyclotetradecane([14]-ane-N 4 ), 1,4,8,12- tetraazacyclopentadecane([15]-ane-N 4 ) and 1,5,9,13- tetraazacyclohexadecane([16]-ane-N 4 ), Δ G * int lies in the range 133–139 kJ/mol." @default.
• W2017046385 created "2016-06-24" @default.
• W2017046385 creator A5017189966 @default.
• W2017046385 creator A5023639279 @default.
• W2017046385 date "1986-09-01" @default.
• W2017046385 modified "2023-09-27" @default.
• W2017046385 title "Quantitative estimates of steric effects: Intramolecular strain energy effects on the activation energy for aquation of some trans-dichlorotetraaminecobalt(III) complexes" @default.
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• W2017046385 doi "https://doi.org/10.1016/s0020-1693(00)84332-7" @default.
• W2017046385 hasPublicationYear "1986" @default.
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