Role of singlet and triplet states in aromatic substitution reactions

1971 ◽  
Vol 75 (12) ◽  
pp. 1775-1781 ◽  
Author(s):  
George F. Vesley
Keyword(s):  
Triplet States ◽  
Aromatic Substitution ◽  
Substitution Reactions ◽  
Singlet And Triplet States

REDUCED MULTIREFERENCE COUPLED-CLUSTER METHOD AND ITS APPLICATION TO THE PYRIDYNE DIRADICALS

2008 ◽  
Vol 07 (04) ◽  
pp. 805-820 ◽  
Author(s):  
XIANGZHU LI ◽  
JOSEF PALDUS
Keyword(s):  
Molecular Geometry ◽  
External Source ◽  
Cluster Method ◽  
Coupled Cluster ◽  
Triplet States ◽  
Correlation Effects ◽  
Spin Multiplicity ◽  
Triplet Splitting ◽  
Singlet And Triplet States

The reduced multireference (RMR) coupled-cluster (CC) method with singles and doubles (RMR CCSD) that employs a modest-size MR CISD wave function as an external source for the most important (primary) triples and quadruples in order to account for the nondynamic correlation effects in the presence of quasidegeneracy, and which is further perturbatively corrected for the remaining (secondary) triples, RMR CCSD(T), is employed to compute the molecular geometry and the energy of the lowest-lying singlet and triplet states, as well as the corresponding singlet–triplet splitting, for all possible isomers of the m, n-pyridyne diradicals. A comparison is made with earlier results that were obtained by other authors, and the role of the multireference effects for both the geometry and the spin multiplicity of the lowest state, as described by the RMR-type methods, is demonstrated on the example of 2,6- and 3,5-pyridynes.

Evidences for the Key Role of Hydrogen Bonds in Nucleophilic Aromatic Substitution Reactions

2011 ◽  
Vol 17 (52) ◽  
pp. 14929-14934 ◽  
Author(s):  
Nicolas Chéron ◽  
Laurent El Kaïm ◽  
Laurence Grimaud ◽  
Paul Fleurat-Lessard
Keyword(s):  
Hydrogen Bonds ◽  
Nucleophilic Aromatic Substitution ◽  
Aromatic Substitution ◽  
Substitution Reactions

The role of singlet and triplet states in the photochemistry of eucarvone

1970 ◽  
Vol 11 (19) ◽  
pp. 1657-1660 ◽  
Author(s):  
David I. Schuster ◽  
David H. Sussman
Keyword(s):  
Triplet States ◽  
Singlet And Triplet States

scholarly journals Evidence of single electron transfer from the enolate anion of an N,N′-dialkyldiketopiperazine additive in BHAS coupling reactions

2017 ◽  
Vol 15 (41) ◽  
pp. 8810-8819 ◽  
Author(s):  
Katie J. Emery ◽  
Tell Tuttle ◽  
John A. Murphy
Keyword(s):  
Electron Transfer ◽  
Single Electron ◽  
Single Electron Transfer ◽  
Coupling Reactions ◽  
Aromatic Substitution ◽  
Substitution Reactions ◽  
Homolytic Aromatic Substitution ◽  
Enolate Anion

A designed N,N′-dialkyldiketopiperazine (DKP) provides evidence for the role of DKP additives as initiators that act by electron transfer in base-induced homolytic aromatic substitution reactions, involving coupling of haloarenes to arenes.

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