Water pores in alkyl ketene dimer (AKD) dispersions studied by NMR diffusometry and optical microscopy

Mohlin, Kristina; Lorén, Niklas; Nydén, Magnus

doi:10.1016/j.colsurfa.2006.10.034

Cited by 4 publications

(7 citation statements)

References 18 publications

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“…(1) According to the frontier orbital theory, reactions (1) and (2) are allowed, while reaction (3) is forbidden.…”

Section: Resultsmentioning

confidence: 99%

“…In addition, the ∠C2O3C5O4 is −17.3 ∘ in the transition state TS2, and this shows that TS2 has the twisted four-membered cyclic molecular skeleton. The transition state TS2 is verified by the intrinsic reaction coordinate (IRC) analysis; that is, TS2 connects directly the reactant and product P2 in the reaction path (2), and this shows that the two new bonds are not formed at the same time but the process is still one elementary step.…”

Section: Reactionmentioning

confidence: 88%

“…From the thermodynamic point of view, product P1 (AKD) is more stable than product P2, because product P1 (AKD) potential energy surface is lower than product P2 potential energy surface. The activation energies were calculated to be 34.54 and 61.73 kJ/mol, respectively, for the two alkyl ketene dimerization processes: reactions (1) and (2). Apparently, the two reactions shown above are parallel reactions.…”

Section: Reactionmentioning

confidence: 99%

“…Apparently, the two reactions shown above are parallel reactions. The activation energy of reaction pathway (1), which produces the AKD (P1) products, was much lower than the other reaction pathway (2). According to transition state theory and kinetics of parallel reaction [17], reaction pathway (1) is the dominant process with high regioselectivity.…”

Section: Reactionmentioning

confidence: 99%

“…Alkyl ketene dimer (AKD) also called AKD wax and alkenyl Succinic Anhydride (ASA) are wax like chemicals. AKD (alkyl ketene dimers, I) is an excellent neutral sizing agent and is widely used in the paper making industry [1][2][3]. Traditionally rosin (acidic sizing) was used as a paper sizing material.…”

Section: Introductionmentioning

confidence: 99%

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Theoretical Research on the Mechanism of the Dimerization Reactions of Alkyl Ketene

Zhang

et al. 2013

Journal of Chemistry

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A quantum chemical method was employed to investigate the mechanism of dimerization reactions of alkyl ketene. All the geometric configurations of the stationary points on the reactions path were optimized with Gaussian03 employing density functional theory at the B3LYP/6-311G++(d, p) level by energy gradient technique. The transition states were also investigated through synchronous transit method, and its reasonability was confirmed by using frequency analysis and intrinsic reaction coordinate analysis. The results can be summed up as follows: according to the frontier orbital theory, the dimerization reaction (3) to generate four-membered carbon cyclic product P3 is forbidden. Two different dimerization processes of alkyl ketene are all concerted but nonsynchronous, taking place through twisted four-membered cyclic transition states. The activation energies were calculated to be 34.54 and 61.73 kJ/mol, respectively for the two ketene dimerization processes. Calculation results satisfactorily explained the experimental facts.

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“…(1) According to the frontier orbital theory, reactions (1) and (2) are allowed, while reaction (3) is forbidden.…”

Section: Resultsmentioning

confidence: 99%

Section: Reactionmentioning

confidence: 88%

Section: Reactionmentioning

confidence: 99%

Section: Reactionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%