Properties and Reactivity of First and Second Row Hydrides. IV. Interactions Between Hydrides and Their Radical Ions

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Title:Properties and Reactivity of First and Second Row Hydrides. IV. Interactions Between Hydrides and Their Radical Ions
Creators:
Zahradník, Rudolf
Journal or Publication Title:
Collection of Czechoslovak Chemical Communications, 58, 1, pp. 1-10

Abstract

The energies and heats of ion-molecule reactions have been calculated (MP4/6-31G**//6-31G** or better level) and compared with the experimental values obtained from the heats of formation. Two main types of reactions have been studied: (i) AH<sub>n</sub> + AH<sub>n</sub><sup>+•</sup> ↔ AH<sub>n+1</sub><sup>+</sup> + AH<sub>n-1</sub><sup>•</sup> (A = C to F and Si to Cl), (ii) AH<sub>n</sub> + BH<sub>m</sub><sup>+•</sup> ↔ AH<sub>n+1</sub><sup>+</sup> + BH<sub>m-1</sub><sup>•</sup> or AH<sub>n-1</sub><sup>+•</sup> + BH<sub>m+1</sub><sup>+</sup> (A and B = C to F). In contrast to (i), processes of type (ii) permit easy differentiation between the proton transfer and hydrogen atom abstraction mechanisms. A third type of interaction involves reactions with radical anions (A = Li to F); comparison was made with analogous processes with radical cations. A brief comment is made about the influence of the level of computational sophistication on the energies and heats of reaction, as well as on the stabilization energy of a hydrogen bonded intermediate, a structure which is similar to that of the reaction products.

Title:Properties and Reactivity of First and Second Row Hydrides. IV. Interactions Between Hydrides and Their Radical Ions
Creators:
Zahradník, Rudolf
Divisions:Life and Chemical Sciences > Institute of Organic Chemistry and Biochemistry > Collection of Czechoslovak Chemical Communications
Journal or Publication Title:Collection of Czechoslovak Chemical Communications
Volume:58
Number:1
Page Range:pp. 1-10
ISSN:0010-0765
E-ISSN:1212-6950
Publisher:Institute of Organic Chemistry and Biochemistry
Related URLs:
URLURL Type
http://dx.doi.org/10.1135/cccc19930001UNSPECIFIED
ID Code:120
Item Type:Article
Deposited On:06 Feb 2009 16:58
Last Modified:06 Feb 2009 15:58

Citation

Zahradník, Rudolf (1993) Properties and Reactivity of First and Second Row Hydrides. IV. Interactions Between Hydrides and Their Radical Ions. Collection of Czechoslovak Chemical Communications, 58 (1). pp. 1-10. ISSN 0010-0765

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