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

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11320%2F09%3A00206409" target="_blank" >RIV/00216208:11320/09:00206409 - isvavai.cz</a>

Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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 additionare 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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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 additionare 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.

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

BJ - Termodynamika

OECD FORD obor

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Projekt

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Návaznosti

Z - Vyzkumny zamer (s odkazem do CEZ)

Rok uplatnění

2009

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of Physical Chemistry A

ISSN

1089-5639

e-ISSN

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Svazek periodika

2009

Číslo periodika v rámci svazku

113

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

4

Strana od-do

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Kód UT WoS článku

000266679100014

EID výsledku v databázi Scopus

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