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Ab initio quantum mechanical calculation of the reaction probability forthe Cl þ PH2Cl ! ClPH2 þ Cl reaction
2013 (engelsk)Inngår i: Chemical Physics, ISSN 0301-0104, E-ISSN 1873-4421, Vol. 425, s. 134-140Artikkel i tidsskrift (Fagfellevurdert) 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.

sted, utgiver, år, opplag, sider
2013. Vol. 425, s. 134-140
Emneord [en]
Nucleophilic substitution (SN2), Reaction probability, Quantum dynamics
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Fysik
Identifikatorer
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
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QC 20171004

Tilgjengelig fra: 2017-10-03 Laget: 2017-10-03 Sist oppdatert: 2017-10-04bibliografisk kontrollert

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