Journal of Quantum Chemistry / 2014 / Article / Tab 3

Research Article

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

Table 3

Local reactivity descriptors.


4CN0.27890.42750.23430.27890.42750.2343
3CN0.36420.39120.22990.26860.28850.1696
2CN0.49680.29920.22780.24040.14480.1102
2cCN0.34020.20430.15770.34020.20430.1577
2tCN0.32920.21240.15760.32920.21240.1576
1CN0.47350.11080.13210.30010.07020.0837
Et0.50000.00050.02730.50000.00050.0273

C: compound.
Exp. trend.
Fukui function.
Local electrophilicity ( ) (17).
Local saturation condition ( ) (18).