Exploring the impacts of the vinylogous anomeric effect on the synchronous early and late transition states of the hydrogen molecule elimination reactions of cis-3,6-dihalocyclohexa-1,4-dienes

2017 ◽  
Vol 28 (6) ◽  
pp. 1803-1814 ◽  
Author(s):  
Mahdieh Asgari ◽  
Davood Nori-Shargh
Keyword(s):  
Hydrogen Molecule ◽  
Transition States ◽  
Anomeric Effect ◽  
Elimination Reactions ◽  
Late Transition

scholarly journals Assessing the effective factors affecting the conformational preferences and the early and late transition states of the unimolecular retro-ene decomposition reactions of ethyl cyanate, ethyl thiocyanate and ethyl selenocyanate

RSC Advances ◽  
2017 ◽  
Vol 7 (37) ◽  
pp. 22757-22770 ◽  
Author(s):  
Hooshang Atabaki ◽  
Davood Nori-Shargh ◽  
Mohamad Momen-Heravi
Keyword(s):  
Transition States ◽  
Factors Affecting ◽  
Effective Factors ◽  
Decomposition Reactions ◽  
Barrier Heights ◽  
Conformational Preferences ◽  
Late Transition

The variations of Δ[(HCGAE(X3–C4weakening) – HCGAE(X3–C4strengthening)] parameters correlate well with the variations of the retro-ene decomposition reactions barrier heights going from compound1to compound3.

Distinguishing the Early and Late Transition States and Exploring the Validity of σ → σ*#, σ# → σ*, and σ → π*COConcepts in Diastereoselection from NBO Analysis

2006 ◽  
Vol 71 (11) ◽  
pp. 4178-4182 ◽  
Author(s):  
Veejendra K. Yadav ◽  
Archana Gupta ◽  
Rengarajan Balamurugan ◽  
Vardhineedi Sriramurthy ◽  
Naganabonia Vijaya Kumar
Keyword(s):  
Transition States ◽  
Nbo Analysis ◽  
Late Transition

New mechanistic criterion for early and late transition states

1976 ◽  
Vol 98 (24) ◽  
pp. 7819-7821 ◽  
Author(s):  
Rolf Huisgen ◽  
Reinhard Schug
Keyword(s):  
Transition States ◽  
Late Transition

scholarly journals Hydrogen Molecule Interaction with CpCr(CO)3 Catalyst

2012 ◽  
Vol 7 (2) ◽  
pp. 21-26
Author(s):  
T. Spataru ◽  
F. Fernandez
Keyword(s):  
Hydrogen Molecule ◽  
Transition States ◽  
Reaction Pathways ◽  
Basis Sets ◽  
Free Energies ◽  
Energy Barriers ◽  
Molecule Interaction ◽  
Good Agreement

The hydrogen molecule interaction with CpCr(CO)3 catalyst has been studied using the B3LYP, B86 functionals and the 6-311++G**, LACV3P basis sets. The best results in the testing calculations of the analyzed reaction have been obtained by using the B86/6-311++G** DFT version giving quite good agreement between experimental and theoretical calculated enthalpies. The dispersion corrected DFT Grimme’s and Head-Gordon and coworkers’functionals have been attempted without any improvement of the results. The free energies of the initial reactants, transition states, intermediate compounds and fi nal products of the typical six-ring bond modifi cation mechanism have been calculated. The energy barriers of the reaction pathways are too high in the DFT approximation.

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