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A study on energy and time description of the catalytic act with the selective energy transfer and impulse oscillation models

Larsson, Ragnar LU and Borowiak, MA (2001) In Journal of Molecular Catalysis A: Chemical 166(1). p.39-45
Abstract
We suggest a physical picture of the catalytic act combining together the energy transfer and the synchronisation of the best electron density in the reactant and active site as a consecutive sequence of events. Activity and selectivity at molecular level are defined. Geometry requirements seem to be linked to energy and time requirements. Our proposal for developing new catalysts at the molecular level is to find the set of most profitable ranges of frequencies of the vibrators in an ideal catalytic system, predicted by combination of the SET and IOM models. In order to transform these results to a practical catalyst one can use quantum chemistry computation to characterise vibration modes of real systems for a wide range of variations.... (More)
We suggest a physical picture of the catalytic act combining together the energy transfer and the synchronisation of the best electron density in the reactant and active site as a consecutive sequence of events. Activity and selectivity at molecular level are defined. Geometry requirements seem to be linked to energy and time requirements. Our proposal for developing new catalysts at the molecular level is to find the set of most profitable ranges of frequencies of the vibrators in an ideal catalytic system, predicted by combination of the SET and IOM models. In order to transform these results to a practical catalyst one can use quantum chemistry computation to characterise vibration modes of real systems for a wide range of variations. The shifts of the frequencies resulted from comparison of the calculated with the SET and IOM models frequencies and ones for non-interacting reactant and catalytic centre can serve as the base data in choice of the real systems. If, for one such system, the quantum chemistry calculated frequencies agree with the ones predicted from SET and IOM, a good catalyst is found. (C) 2001 Elsevier Science B.V. All rights reserved. (Less)
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
keywords
selective energy transfer, impulse oscillation, wavenumber
in
Journal of Molecular Catalysis A: Chemical
volume
166
issue
1
pages
39 - 45
publisher
Elsevier
external identifiers
  • wos:000166721300006
  • scopus:0035931632
ISSN
1381-1169
DOI
10.1016/S1381-1169(00)00464-7
language
English
LU publication?
yes
id
64be5e8c-8d7e-4833-9fff-1ec9b3d7d0b5 (old id 3917689)
date added to LUP
2013-07-04 10:56:25
date last changed
2018-01-07 09:29:27
@article{64be5e8c-8d7e-4833-9fff-1ec9b3d7d0b5,
  abstract     = {We suggest a physical picture of the catalytic act combining together the energy transfer and the synchronisation of the best electron density in the reactant and active site as a consecutive sequence of events. Activity and selectivity at molecular level are defined. Geometry requirements seem to be linked to energy and time requirements. Our proposal for developing new catalysts at the molecular level is to find the set of most profitable ranges of frequencies of the vibrators in an ideal catalytic system, predicted by combination of the SET and IOM models. In order to transform these results to a practical catalyst one can use quantum chemistry computation to characterise vibration modes of real systems for a wide range of variations. The shifts of the frequencies resulted from comparison of the calculated with the SET and IOM models frequencies and ones for non-interacting reactant and catalytic centre can serve as the base data in choice of the real systems. If, for one such system, the quantum chemistry calculated frequencies agree with the ones predicted from SET and IOM, a good catalyst is found. (C) 2001 Elsevier Science B.V. All rights reserved.},
  author       = {Larsson, Ragnar and Borowiak, MA},
  issn         = {1381-1169},
  keyword      = {selective energy transfer,impulse oscillation,wavenumber},
  language     = {eng},
  number       = {1},
  pages        = {39--45},
  publisher    = {Elsevier},
  series       = {Journal of Molecular Catalysis A: Chemical},
  title        = {A study on energy and time description of the catalytic act with the selective energy transfer and impulse oscillation models},
  url          = {http://dx.doi.org/10.1016/S1381-1169(00)00464-7},
  volume       = {166},
  year         = {2001},
}