Topological Aspects of Chemical Reactivity. Electron Correlation in the Course of Chemical Reactions

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Title:Topological Aspects of Chemical Reactivity. Electron Correlation in the Course of Chemical Reactions
Creators:
Ponec, Robert
Strnad, Martin
Journal or Publication Title:
Collection of Czechoslovak Chemical Communications, 58, 8, pp. 1751-1760

Abstract

The second order similarity index <i>g</i><sub>RP</sub>, which has been proposed recently as a new means for a qualitative characterization of correlation effects in chemical reactivity, was generalized by incorporation into a topological model of the overlap determinant method. The resulting approach, which provides information about the variation of electron correlation during chemical reactions, was applied to the investigation of several selected pericyclic reactions. Consistent with what can be expected, the role of electron correlation was found to be the most critical for transition states of other transient species near the top of the energy barrier. The systematic differences in the extent of electron correlation between allowed and forbidden reactions are also discussed.

Title:Topological Aspects of Chemical Reactivity. Electron Correlation in the Course of Chemical Reactions
Creators:
Ponec, Robert
Strnad, Martin
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:8
Page Range:pp. 1751-1760
ISSN:0010-0765
E-ISSN:1212-6950
Publisher:Institute of Organic Chemistry and Biochemistry
Related URLs:
URLURL Type
http://dx.doi.org/10.1135/cccc19931751UNSPECIFIED
ID Code:292
Item Type:Article
Deposited On:06 Feb 2009 16:59
Last Modified:06 Feb 2009 15:59

Citation

Ponec, Robert; Strnad, Martin (1993) Topological Aspects of Chemical Reactivity. Electron Correlation in the Course of Chemical Reactions. Collection of Czechoslovak Chemical Communications, 58 (8). pp. 1751-1760. ISSN 0010-0765

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