Electron reorganization in chemical reactions: Pair population analysis along concerted reaction path of allowed and forbidden pericyclic reactions

1997 ◽  
Vol 62 (2) ◽  
pp. 171-176 ◽  
Author(s):  
Robert Ponec
Keyword(s):  
Chemical Reactions ◽  
Reaction Path ◽  
Population Analysis ◽  
Pericyclic Reactions ◽  
Concerted Reaction

Abstraction of the Hydrogen Atom of Methane by Iron−Oxo Species:  The Concerted Reaction Path Is Energetically More Favorable

1998 ◽  
Vol 17 (13) ◽  
pp. 2825-2831 ◽  
Author(s):  
Kazunari Yoshizawa ◽  
Yoshihito Shiota ◽  
Tokio Yamabe
Keyword(s):  
Hydrogen Atom ◽  
Reaction Path ◽  
Concerted Reaction

Chemical Bonds and Their Transformations in the Course of Chemical Reactions

1992 ◽  
Vol 57 (6) ◽  
pp. 1177-1185
Author(s):  
Robert Ponec ◽  
Martin Strnad
Keyword(s):  
Chemical Bond ◽  
Structural Transformation ◽  
Chemical Reactions ◽  
Theoretical Description ◽  
Charge Fluctuation ◽  
Chemical Bonds ◽  
Pericyclic Reactions ◽  
Charge Fluctuations ◽  
Small Charge ◽  
Classical Picture

The Julg's concept of chemical bond as a region of small charge fluctuation was generalized by incorporating into the framework of recently proposed overlap determinant method. The resulting generalization allowing a simple theoretical description of structural transformation in terms close to classical picture of disappearing and newly formed chemical bonds was applied to the analysis of several selected pericyclic reactions both allowed and forbidden. The forbidden reactions were shown to be accompanied by deeper charge fluctuations than the allowed ones.

Do chemical reactions react along the reaction path?

1988 ◽  
Vol 110 (10) ◽  
pp. 3063-3068 ◽  
Author(s):  
B. Hartke ◽  
J. Manz
Keyword(s):  
Chemical Reactions ◽  
Reaction Path

scholarly journals Inquiry of the electron density transfers in chemical reactions: a complete reaction path for the denitrogenation process of 2,3-diazabicyclo[2.2.1]hept-2-ene derivatives

2015 ◽  
Vol 17 (48) ◽  
pp. 32358-32374 ◽  
Author(s):  
Vicent S. Safont ◽  
Patricio González-Navarrete ◽  
Mónica Oliva ◽  
Juan Andrés
Keyword(s):  
Electron Density ◽  
Chemical Reactions ◽  
Reaction Path ◽  
Complete Reaction ◽  
Insight Into

Unprecedented insight into the mapping of the electrons making/breaking the bonds in the DBH and DBOH denitrogenation processes.

Novel [2 + 1] Concerted Reaction Path for Disilacyclobutenes with Acetylene

2014 ◽  
Vol 33 (3) ◽  
pp. 763-770 ◽  
Author(s):  
Yoshihiro Hayashi ◽  
Takafumi Natsumeda ◽  
Shun Otsu ◽  
Ryo Yamada ◽  
Akinobu Naka ◽  
...  
Keyword(s):  
Reaction Path ◽  
Concerted Reaction

scholarly journals Curly arrows meet electron density transfers in chemical reaction mechanisms: from electron localization function (ELF) analysis to valence-shell electron-pair repulsion (VSEPR) inspired interpretation

2016 ◽  
Vol 52 (53) ◽  
pp. 8183-8195 ◽  
Author(s):  
Juan Andrés ◽  
Sławomir Berski ◽  
Bernard Silvi
Keyword(s):  
Electron Density ◽  
Chemical Reactions ◽  
Chemical Reaction ◽  
Reaction Mechanisms ◽  
Electron Pair ◽  
Reaction Path ◽  
Electron Localization ◽  
Valence Shell ◽  
Localization Function ◽  
Chemical Reaction Mechanisms

The displacement of the nuclei along the reaction path provides an explanatory interpretation of the electron density transfers making possible to understand chemical reactions.

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