Effect of the exchange–correlation functional on the synchronicity/nonsynchronicity in bond formation in Diels–Alder reactions: a reaction force constant analysis

2019 ◽  
Vol 21 (14) ◽  
pp. 7412-7428 ◽  
Author(s):  
Diana Yepes ◽  
Joel Valenzuela ◽  
Jorge I. Martínez-Araya ◽  
Patricia Pérez ◽  
Pablo Jaque
Keyword(s):  
Force Constant ◽  
Bond Formation ◽  
Reaction Force ◽  
Diels Alder ◽  
Exchange Correlation ◽  
Reaction Force Constant

The performance of 24 KS-DFT-based methods (GGA, MGGA, HGGA, HMGGA, and DHGGA) was assessed, finding that M11 and M06-2X (HMGGA) predicting reliable TS geometries, energetics, and (a)synchronicities in Diels–Alder reactions.

Perspectives on the reaction force constant

2013 ◽  
Vol 19 (10) ◽  
pp. 4111-4118 ◽  
Author(s):  
Peter Politzer ◽  
Jane S. Murray ◽  
Pablo Jaque
Keyword(s):  
Force Constant ◽  
Reaction Force ◽  
Reaction Force Constant

Spectral Decomposition of the Reaction Force Constant

2020 ◽  
Vol 124 (12) ◽  
pp. 2372-2379 ◽  
Author(s):  
Felipe Urcelay ◽  
Alejandro Toro-Labbé ◽  
Soledad Gutiérrez-Oliva
Keyword(s):  
Force Constant ◽  
Spectral Decomposition ◽  
Reaction Force ◽  
Reaction Force Constant

The Position-Dependent Reaction Force Constant in Bond Dissociation/Formation

2008 ◽  
Vol 73 (6-7) ◽  
pp. 822-830 ◽  
Author(s):  
Peter Politzer ◽  
Jane S. Murray
Keyword(s):  
Force Constant ◽  
Dissociation Energy ◽  
Diatomic Molecules ◽  
Reaction Force ◽  
Bond Dissociation ◽  
Reaction Force Constant ◽  
Two Phases

The concept of a position-dependent reaction force constant κ(R) can be used to distinguish the two phases of bond dissociation or formation: stretched bond, κ(R) > 0, and interacting but separate fragments, κ(R) < 0. The transition between these phases is at κ(R) = 0, which coincides with the minimum (for dissociation) or maximum (for formation) of the reaction force. As was shown earlier, all of these occur (for diatomic molecules) at the separation R at which the system's energy relative to equilibrium is about 27% of its dissociation energy.

The reaction force constant as an indicator of synchronicity/nonsynchronicity in [4+2] cycloaddition processes

2013 ◽  
Vol 15 (19) ◽  
pp. 7311 ◽  
Author(s):  
Diana Yepes ◽  
Oscar Donoso-Tauda ◽  
Patricia Pérez ◽  
Jane S. Murray ◽  
Peter Politzer ◽  
...  
Keyword(s):  
Force Constant ◽  
Reaction Force ◽  
Reaction Force Constant
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