scholarly journals On the Nature of Bonding in the Photochemical Addition of Two Ethylenes: C-C Bond Formation in the Excited State?

2021 ◽  
Author(s):  
Cristian Guerra ◽  
Leandro Ayarde-Henriquez ◽  
Mario Duque-Noreña ◽  
Carlos Cardenas ◽  
Patricia Pérez ◽  
...  
Keyword(s):  
Excited State ◽  
Photochemical Reaction ◽  
Bond Formation ◽  
Minimum Energy ◽  
Pauli Principle ◽  
Conical Intersection ◽  
Electron Localization ◽  
Minimum Energy Path ◽  
Indirect Measure ◽  
Face To Face

<div><p>In this work, the 2s+2s (face-to-face) prototypical example of a photochemical reaction has been re-examined to characterize the evolution of chemical bonding. The analysis of the electron localization function (as an indirect measure of the Pauli principle) along the minimum energy path provides strong evidence in support that CC bond formation occurs not in the excited state but at the ground electronic state after crossing the rhombohedral S<sub>1</sub>/S<sub>0</sub> conical intersection. </p></div><br>

scholarly journals On the Nature of Bonding in the Photochemical Addition of Two Ethylenes: C-C Bond Formation in the Excited State?

2021 ◽  
Author(s):  
Cristian Guerra ◽  
Leandro Ayarde-Henriquez ◽  
Mario Duque-Noreña ◽  
Carlos Cardenas ◽  
Patricia Pérez ◽  
...  
Keyword(s):  
Excited State ◽  
Photochemical Reaction ◽  
Bond Formation ◽  
Minimum Energy ◽  
Pauli Principle ◽  
Conical Intersection ◽  
Electron Localization ◽  
Minimum Energy Path ◽  
Indirect Measure ◽  
Face To Face

<div><p>In this work, the 2s+2s (face-to-face) prototypical example of a photochemical reaction has been re-examined to characterize the evolution of chemical bonding. The analysis of the electron localization function (as an indirect measure of the Pauli principle) along the minimum energy path provides strong evidence in support that CC bond formation occurs not in the excited state but at the ground electronic state after crossing the rhombohedral S<sub>1</sub>/S<sub>0</sub> conical intersection. </p></div><br>

A systematic model study quantifying how conical intersection topography modulates photochemical reactions

2020 ◽  
Vol 22 (36) ◽  
pp. 20265-20283
Author(s):  
Camille A. Farfan ◽  
Daniel B. Turner
Keyword(s):  
Excited State ◽  
Photochemical Reaction ◽  
Essential Role ◽  
Reaction Rates ◽  
Photochemical Reactions ◽  
Conical Intersection ◽  
Model Study

Conical intersection topography plays an essential role in excited-state photochemistry. Here, topography is modified systematically to quantify its effects on photochemical reaction rates, reactant recovery, and photoproduct yield.

scholarly journals Minimum-Energy Path for a U6 RNA Conformational Change Involving Protonation, Base-Pair Rearrangement and Base Flipping

2009 ◽  
Vol 391 (5) ◽  
pp. 894-905 ◽  
Author(s):  
Vincenzo Venditti ◽  
Lawrence Clos ◽  
Neri Niccolai ◽  
Samuel E. Butcher
Keyword(s):  
Conformational Change ◽  
Base Pair ◽  
Minimum Energy ◽  
Minimum Energy Path ◽  
Base Flipping ◽  
U6 Rna

scholarly journals On apparent barrier-free reactions

2020 ◽  
Vol 3 (1) ◽  
pp. 3-8
Author(s):  
Maikel Ballester
Keyword(s):  
Low Temperature ◽  
Chemical Reactions ◽  
Rate Constant ◽  
Kinetic Models ◽  
Rate Coefficient ◽  
Minimum Energy ◽  
Temperature Limit ◽  
Rate Coefficients ◽  
Minimum Energy Path ◽  
Full Dimension

Rate coefficients of bi-molecular chemical reactions are fundamental for kinetic models. The rate coefficient dependence on temperature is commonly extracted from the analyses of the reaction minimum energy path. However, a full dimension study of the same reaction may suggest a different asymptotic low-temperature limit in the rate constant than the obtained from the energetic profile.

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