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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
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.
Please use this url to cite or link to this publication:
author
organization
year
type
journalArticle (original)
publication status
published
subject
keyword
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
journal title
CHEMPHYSCHEM
ChemPhysChem
volume
11
issue
9
pages
1978 - 1994
Web of Science type
Article
Web of Science id
000279742800023
JCR category
PHYSICS, ATOMIC, MOLECULAR & CHEMICAL
JCR impact factor
3.339 (2010)
JCR rank
5/31 (2010)
JCR quartile
1 (2010)
ISSN
1439-4235
DOI
10.1002/cphc.200900836
language
English
UGent publication?
yes
classification
A1
copyright statement
I have transferred the copyright for this publication to the publisher
id
1850173
handle
http://hdl.handle.net/1854/LU-1850173
date created
2011-06-30 16:46:52
date last changed
2017-03-09 12:39:24
@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-Fran\c{c}oise and Marin, Guy and Broadbelt, Linda J},
  issn         = {1439-4235},
  journal      = {CHEMPHYSCHEM},
  keyword      = {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://dx.doi.org/10.1002/cphc.200900836},
  volume       = {11},
  year         = {2010},
}

Chicago
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.
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.
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.
MLA
Adamczyk, Andrew, Marie-Françoise Reyniers, Guy Marin, et al. “Kinetics of Substituted Silylene Addition and Elimination in Silicon Nanocluster Growth Captured by Group Additivity.” CHEMPHYSCHEM 11.9 (2010): 1978–1994. Print.