Bond-forming reactions of dications with molecules: A computational and experimental study of the mechanisms for the formation of HCF2+ from CF32+ and H2./sub

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F06%3A00032515" target="_blank" >RIV/61388955:_____/06:00032515 - isvavai.cz</a>

Result on the web

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DOI - Digital Object Identifier

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Result language

angličtina

Original language name

Bond-forming reactions of dications with molecules: A computational and experimental study of the mechanisms for the formation of HCF2+ from CF32+ and H2./sub

Original language description

The QCISD and QCISD(T) quantum chemical methods have been used to characterize the energetics of various possible mechanisms for the formation of HCF2+ from the bond-forming reaction of CF32+ with H-2. The stationary points on four different pathways leading to the product combinations HCF2+ + H+ + F and HCF2+ HF+ have been calculated. All four pathways begin with the formation of a collision complex [H-2-CF3](2+), followed by an internal hydrogen atom migration to give HC(FH)F-2(2+). In two of the mechanisms, immediate charge separation of HC(FH)F-2(2+) via loss of either HF+ or a proton, followed by loss of an F atom, yields the experimentally observed bond-forming product HCF2+. For the other two mechanisms, internal hydrogen rearrangement of HC(FH)F-2(2+) to give C(FH)(2)F2+, followed by charge separation, yields the product CF2H+.

Czech name

Reakce tvorby vazby mezi dikationty a molekulami: Počítačívá a experimentální studie mechanismu tvorby HCF2+ z CF32+ a H2.

Czech description

Metody kvantové chemie QCISD a QCISD(T) byly použity při chrakteristice energetiky různých mechanismů tvorby HCF2+ v reakcích tvorby vazby mezi CF32+ a H2.. Byly vypočteny stacinární body na čtyřech různých cestách, které vedou k kombinaci produktů HCF2++ H+ + F a HCF2+ + HF+. Všechny cesty začínají tvorbou srážkového komplexu (H2- CF3)2+, následdované intetní migrací vodíkového atomu vedoucí k HC(FH)F22+.

Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

CF - Physical chemistry and theoretical chemistry

OECD FORD branch

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Project

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Continuities

Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year

2006

Confidentiality

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

Name of the periodical

Journal of Physical Chemistry. A

ISSN

1089-5639

e-ISSN

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Volume of the periodical

110

Issue of the periodical within the volume

9

Country of publishing house

US - UNITED STATES

Number of pages

8

Pages from-to

2898-2905

UT code for WoS article

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EID of the result in the Scopus database

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