THE EVALUATION OF PROTONATION ENERGY OF MOLECULES IN TERMS OF QUANTUM THEORETICAL DESCRIPTORS - Theoretical and Computational Research in the 21st Century - page 223

Name Experimental P.A Calculated P.A R 2

Pyridine 9.579025 9.70499435 0.911

3-Fluoropyridine 9.292825 9.45509615

4-Trifluoromethylpyridine 9.227780 9.24233169

2-Trifluoromethylpyridine 9.171407 9.27524221

4-cyanopyridine/4-pyridinecarbo-
nitrile

9.119371 9.11862912

3-cyanopyridine/3-pyridinecarbo-
nitrile

9.076007 9.16793132

4-methoxypyridine 9.869562 9.91634082

2-t-butylpyridine 9.860889 9.84251312

2,4-dimethylpyridine 9.856553 9.97185252

2-isopropylpyridine 9.852216 9.84129804

2-ethylpyridine 9.808853 9.75667056

2,3-dimethylpyridine 9.808853 10.0097702

3,4-dimethylpyridine 9.808853 9.88622832

2,5-dimethylpyridine 9.800180 9.89131007

pyridine -2-methoxymethyl 9.800180 9.71229849

4-tert-butylpyridine 9.795844 9.81876855

3,5-dimethylpyridine 9.778498 9.76297831

4-methylpyridine 9.765489 9.79359891

2-methylpyridine 9.756816 9.84350118

4-ethylpyridine 9.739471 9.7890431

3-methylpyridine 9.717789 9.73935956

3-ethylpyridine 9.709116 9.77988682

3-methoxypyridine 9.696107 9.72770612

4-vinylpyridine 9.678762 9.70246112

2-methoxypyridine 9.622389 9.76651527