Journal of Quantum Chemistry / 2014 / Article / Tab 1

Research Article

Understanding the Polar Character Trend in a Series of Diels-Alder Reactions Using Molecular Quantum Similarity and Chemical Reactivity Descriptors

Table 1

Reaction rate constant ( ) with the factor 105 [M−1S−1] and activation energy (kcal/moL) for the DA reactions of cyclopentadiene (Cp) as nucleophile with dienophiles at 20°C; see [13] reported by Sauer et al. [14] and also see [1520].

Reactions (R-V)X1X2X3X4Dienophile TS-Y ( [M−1S−1])a

R-1HHHHEtbTS-Et~10−5
R-2HCNHH1CNTS-1CN1.04
R-3CN HHCN2tCNTS-2tCN81
R-4HCNHCN2cCNTS-2cCN91
R-5CNCNHH2CNTS-2CN
R-6CNCNHCN3CNTS-3CN
R-7CNCNCNCN4CNTS-4CN

Rate constant ( ).
Reference reaction.