About: Reaction Force Analysis of Solvent Effects in the Addition of HCl to Propene

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	We have investigated computationally, via reaction force analyses, the addition of HCl to propene, both Markovnikov and anti-Markovnikov, in the gas phase and in chloroform solution. The calculations were carried out at the CCSD(T)/aug-pVTZ//B3LYP/aug-cc-pVDZ level. A particular interest was in the magnitudes of the two components of the activation energies that are defined by the minimum of the reaction force for each process. The total activation energies for Markovnikov and anti-Markovnikov addition are found to be, respectively, 39.7 and 45.9 kcal/mol in the gas phase and 27.1 and 34.9 kcal/mol in chloroform solution. In solution, the first portion of the reaction (prior to the reaction force minimum) involves substantial stretching of the H-Cl bond, which makes that contribution to the total activation energy greater than in the gas phase. However the second part of the activation is much less energy demanding in solution for both the Markovnikov and anti-Markovnikov additions. We have investigated computationally, via reaction force analyses, the addition of HCl to propene, both Markovnikov and anti-Markovnikov, in the gas phase and in chloroform solution. The calculations were carried out at the CCSD(T)/aug-pVTZ//B3LYP/aug-cc-pVDZ level. A particular interest was in the magnitudes of the two components of the activation energies that are defined by the minimum of the reaction force for each process. The total activation energies for Markovnikov and anti-Markovnikov addition are found to be, respectively, 39.7 and 45.9 kcal/mol in the gas phase and 27.1 and 34.9 kcal/mol in chloroform solution. In solution, the first portion of the reaction (prior to the reaction force minimum) involves substantial stretching of the H-Cl bond, which makes that contribution to the total activation energy greater than in the gas phase. However the second part of the activation is much less energy demanding in solution for both the Markovnikov and anti-Markovnikov additions. (en)
Title	Reaction Force Analysis of Solvent Effects in the Addition of HCl to Propene Reaction Force Analysis of Solvent Effects in the Addition of HCl to Propene (en)
skos:prefLabel	Reaction Force Analysis of Solvent Effects in the Addition of HCl to Propene Reaction Force Analysis of Solvent Effects in the Addition of HCl to Propene (en)
skos:notation	RIV/00216208:11320/09:00206409!RIV10-MSM-11320___
http://linked.open...avai/riv/aktivita	Z
http://linked.open...avai/riv/aktivity	Z(MSM0021620835)
http://linked.open...iv/cisloPeriodika	113
http://linked.open...vai/riv/dodaniDat	2010
http://linked.open...aciTvurceVysledku	Burda, Jaroslav
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Univerzita Karlova v Praze / Matematicko-fyzikální fakulta
http://linked.open...dnocenehoVysledku	338183
http://linked.open...ai/riv/idVysledku	RIV/00216208:11320/09:00206409
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	Reaction; Force; Analysis; Solvent; Effects; Addition; Propene (en)
http://linked.open.../riv/klicoveSlovo	Solvent Force Reaction Analysis Effects Addition Propene
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[33508E3CE51E]
http://linked.open...i/riv/nazevZdroje	Journal of Physical Chemistry A
http://linked.open...in/vavai/riv/obor	BJ
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	5 (xsd:int)
http://linked.open...UplatneniVysledku	2009
http://linked.open...v/svazekPeriodika	2009
http://linked.open...iv/tvurceVysledku	Burda, Jaroslav Murray, Jane S. Politzer, Peter Gutiérrez-Oliva, Soledad Toro-Labbé, Alejandro
http://linked.open...ain/vavai/riv/wos	000266679100014
http://linked.open...n/vavai/riv/zamer	Fyzika molekulárních, makromolekulárních a biologických systémů
issn	1089-5639
number of pages	4 (xsd:int)
http://localhost/t...ganizacniJednotka	11320
is http://linked.open...avai/riv/vysledek of	Reaction Force Analysis of Solvent Effects in the Addition of HCl to Propene Reaction Force Analysis of Solvent Effects in the Addition of HCl to Propene Reaction Force Analysis of Solvent Effects in the Addition of HCl to Propene Reaction Force Analysis of Solvent Effects in the Addition of HCl to Propene

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