Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
Ab initio quantum mechanical calculation of the reaction probability forthe Cl þ PH2Cl ! ClPH2 þ Cl reaction
2013 (English)In: Chemical Physics, ISSN 0301-0104, E-ISSN 1873-4421, Vol. 425, p. 134-140Article in journal (Refereed) Published
Abstract [en]

The SN2 substitution reactions at phosphorus play a key role in organic and biological processes. Quantummolecular dynamics simulations have been performed to study the prototype reactionCl þ PH2Cl ! ClPH2 þ Cl, using one and two-dimensional models. A potential energy surface, showingan energy well for a transition complex, was generated using ab initio electronic structure calculations.The one-dimensional model is essentially reflection free, whereas the more realistic two-dimensionalmodel displays involved resonance structures in the reaction probability. The reaction rate is almosttwo orders of magnitude smaller for the two-dimensional compared to the one-dimensional model. Energeticerrors in the potential energy surface is estimated to affect the rate by only a factor of two. Thisshows that for these types of reactions it is more important to increase the dimensionality of the modelingthan to increase the accuracy of the electronic structure calculation.

Place, publisher, year, edition, pages
2013. Vol. 425, p. 134-140
Keywords [en]
Nucleophilic substitution (SN2), Reaction probability, Quantum dynamics
National Category
Theoretical Chemistry
Research subject
Physics
Identifiers
URN: urn:nbn:se:kth:diva-215146DOI: 10.1016/j.chemphys.2013.08.011ISI: 000327443700016Scopus ID: 2-s2.0-84884342796OAI: oai:DiVA.org:kth-215146DiVA, id: diva2:1146639
Note

QC 20171004

Available from: 2017-10-03 Created: 2017-10-03 Last updated: 2017-10-04Bibliographically approved

Open Access in DiVA

No full text in DiVA

Other links

Publisher's full textScopus

Authority records BETA

Farahani, Pooria

Search in DiVA

By author/editor
Farahani, Pooria
In the same journal
Chemical Physics
Theoretical Chemistry

Search outside of DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric score

doi
urn-nbn
Total: 11 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf