Theoretical investigation of the mechanism, kinetics and subsequent degradation products of the NO3 radical initiated oxidation of 4-hydroxy-3-hexanone

2019 ◽  
Vol 21 (12) ◽  
pp. 2080-2092
Author(s):  
Ning Zhang ◽  
Fengyang Bai ◽  
Xiumei Pan
Keyword(s):  
Temperature Dependence ◽  
Theoretical Investigation ◽  
Degradation Products ◽  
No3 Radical ◽  
Subsequent Degradation

We reported the H-abstraction reactions of 4-hydroxy-3-hexanone with NO3 with respect to thermodynamics, kinetics, temperature dependence and the subsequent mechanism.

A theoretical investigation of the temperature dependence of the magnetic moment at the 6 A 1 - 2 T 2 crossover of iron (III) complexes

1967 ◽  
Vol 296 (1447) ◽  
pp. 457-468 ◽  
Keyword(s):  
Temperature Dependence ◽  
Excited States ◽  
Theoretical Investigation ◽  
Magnetic Moment ◽  
Reasonable Agreement ◽  
Ligand Field ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Crossover Point ◽  
Martin Ross

In this paper we derive an expression for the temperature dependence of the magnetic moment of octahedral d 5 complexes which have ligand field strengths in the neighbourhood of the 2 T 2 - 6 A 1 crossover point. The expression includes the effects of configurational mixing and of spin-orbit coupling of the low lying 4 T 1 state with the ground and first excited states. In this case the corrections are at most some 10% of the unperturbed result. Calculated results for Fe 3+ are shown to be in reasonable agreement with experimental results for the iron (III) NN -dialkyldithiocarbamates (Ewald, Martin, Ross & White 1964).

scholarly journals Reduction of Bromo- and Iodo-2,6-bis(diphenylphosphanylmethyl)benzene with Magnesium and Calcium

2016 ◽  
Author(s):  
Alexander Koch ◽  
Sven Krieck ◽  
Helmar Görls ◽  
Matthias Westerhausen
Keyword(s):  
Degradation Products ◽  
Grignard Reagents ◽  
Grignard Reaction ◽  
Ether Cleavage ◽  
Degradation Processes ◽  
Coordination Sites ◽  
Subsequent Degradation

Arylmagnesium and -calcium reagents are easily accessible, however, ether degradation processes limit the storability especially of the calcium-based heavy Grignard reagents. Ortho-bound substituents with phosphanyl donor sites usually block available coordination sites and stabilize such complexes. The reaction of bromo-2,6-bis(diphenylphosphanylmethyl)benzene (1a) with magnesium in tetrahydrofuran yields [Mg{C6H3-2,6-(CH2PPh2)2}2] (2) after recrystallization from 1,2-dimethoxyethane. However, the similarly performed reduction of bromo- (1a) and iodo-2,6-bis(diphenylphosphanylmethyl)benzene (1b) with calcium leads to ether cleavage and subsequent degradation products. α-Deprotonation of THF yields 1,3-bis(diphenylphosphanylmethyl)benzene. Furthermore, the insoluble THF adducts of dimeric calcium diphenylphosphinate halides, [(thf)3Ca(X)(µ-O2PPh2)]2 [X = Br (3a), I (3b)], precipitate verifying ether decomposition and cleavage of P-C bonds. Ether adducts of calcium halides [such as [(dme)2(thf)CaBr2] (4)] form supporting the initial Grignard reaction and a subsequent Schlenk-type dismutation reaction.

Theoretical investigation of the temperature dependence of the O+O2 exchange reaction

2003 ◽  
Vol 118 (2) ◽  
pp. 610-621 ◽  
Author(s):  
Paul Fleurat-Lessard ◽  
Sergy Yu. Grebenshchikov ◽  
Rüdiger Siebert ◽  
Reinhard Schinke ◽  
Nadine Halberstadt
Keyword(s):  
Temperature Dependence ◽  
Exchange Reaction ◽  
Theoretical Investigation
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