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Kinetics of substituted silylene addition and elimination in silicon nanocluster growth captured by group additivity

Andrew Adamczyk (UGent) , Marie-Françoise Reyniers (UGent) , Guy Marin (UGent) and Linda J Broadbelt
(2010) CHEMPHYSCHEM. 11(9). p.1978-1994
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Abstract
Accurate rate coefficients for 40 bimolecular substituted silylene addition reactions for silicon hydrides containing up to nine silicon atoms are calculated using the G3//B3LYP method. The overall reactions exhibit two steps: the reactants first meet to form an adduct, which then converts into a saturated silicon hydride: Values for the single-event Arrhenius pre-exponential factor, (A) over tilde, and the activation energy, E-a, are calculated from the G3//B3LYP rate coefficients corrected for internal rotations, and a group additivity scheme is developed to predict (A) over tilde and E-a. The values predicted by group additivity are more accurate than structure-reactivity relationships currently used in the literature, which rely on representative (A) over tilde values and the Evans-Polanyi correlation. The structural factors that have the most pronounced effect on (A) over tilde and E-a are considered, and the presence of rings is shown to influence these values strongly.
Keywords
AB-INITIO, HYDROGEN ABSTRACTION REACTIONS, THERMAL-DECOMPOSITION, ACTIVATION-ENERGIES, TRANSITION-STATE THEORY, CHEMICAL-VAPOR-DEPOSITION, RATE CONSTANTS, DISILANE DECOMPOSITION, gas-phase reactions, nanoparticles, polycycles, quantum chemistry, reactive intermediates, REACTION-RATE PREDICTION, GAS-PHASE DECOMPOSITION

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MLA
Adamczyk, Andrew, et al. “Kinetics of Substituted Silylene Addition and Elimination in Silicon Nanocluster Growth Captured by Group Additivity.” CHEMPHYSCHEM, vol. 11, no. 9, 2010, pp. 1978–94, doi:10.1002/cphc.200900836.
APA
Adamczyk, A., Reyniers, M.-F., Marin, G., & Broadbelt, L. J. (2010). Kinetics of substituted silylene addition and elimination in silicon nanocluster growth captured by group additivity. CHEMPHYSCHEM, 11(9), 1978–1994. https://doi.org/10.1002/cphc.200900836
Chicago author-date
Adamczyk, Andrew, Marie-Françoise Reyniers, Guy Marin, and Linda J Broadbelt. 2010. “Kinetics of Substituted Silylene Addition and Elimination in Silicon Nanocluster Growth Captured by Group Additivity.” CHEMPHYSCHEM 11 (9): 1978–94. https://doi.org/10.1002/cphc.200900836.
Chicago author-date (all authors)
Adamczyk, Andrew, Marie-Françoise Reyniers, Guy Marin, and Linda J Broadbelt. 2010. “Kinetics of Substituted Silylene Addition and Elimination in Silicon Nanocluster Growth Captured by Group Additivity.” CHEMPHYSCHEM 11 (9): 1978–1994. doi:10.1002/cphc.200900836.
Vancouver
1.
Adamczyk A, Reyniers M-F, Marin G, Broadbelt LJ. Kinetics of substituted silylene addition and elimination in silicon nanocluster growth captured by group additivity. CHEMPHYSCHEM. 2010;11(9):1978–94.
IEEE
[1]
A. Adamczyk, M.-F. Reyniers, G. Marin, and L. J. Broadbelt, “Kinetics of substituted silylene addition and elimination in silicon nanocluster growth captured by group additivity,” CHEMPHYSCHEM, vol. 11, no. 9, pp. 1978–1994, 2010.
@article{1850173,
  abstract     = {{Accurate rate coefficients for 40 bimolecular substituted silylene addition reactions for silicon hydrides containing up to nine silicon atoms are calculated using the G3//B3LYP method. The overall reactions exhibit two steps: the reactants first meet to form an adduct, which then converts into a saturated silicon hydride: Values for the single-event Arrhenius pre-exponential factor, (A) over tilde, and the activation energy, E-a, are calculated from the G3//B3LYP rate coefficients corrected for internal rotations, and a group additivity scheme is developed to predict (A) over tilde and E-a. The values predicted by group additivity are more accurate than structure-reactivity relationships currently used in the literature, which rely on representative (A) over tilde values and the Evans-Polanyi correlation. The structural factors that have the most pronounced effect on (A) over tilde and E-a are considered, and the presence of rings is shown to influence these values strongly.}},
  author       = {{Adamczyk, Andrew and Reyniers, Marie-Françoise and Marin, Guy and Broadbelt, Linda J}},
  issn         = {{1439-4235}},
  journal      = {{CHEMPHYSCHEM}},
  keywords     = {{AB-INITIO,HYDROGEN ABSTRACTION REACTIONS,THERMAL-DECOMPOSITION,ACTIVATION-ENERGIES,TRANSITION-STATE THEORY,CHEMICAL-VAPOR-DEPOSITION,RATE CONSTANTS,DISILANE DECOMPOSITION,gas-phase reactions,nanoparticles,polycycles,quantum chemistry,reactive intermediates,REACTION-RATE PREDICTION,GAS-PHASE DECOMPOSITION}},
  language     = {{eng}},
  number       = {{9}},
  pages        = {{1978--1994}},
  title        = {{Kinetics of substituted silylene addition and elimination in silicon nanocluster growth captured by group additivity}},
  url          = {{http://doi.org/10.1002/cphc.200900836}},
  volume       = {{11}},
  year         = {{2010}},
}
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