Table 3.
Zero Vibrational Point Energy (ZPVE), Gibbs free energy (G), Thermal Energy (E), Constant Volume Calorific Capacity (Cv), Enthalpy (H), and Entropy (S), of the NB – substituted pyrrole isosteres using B3LYP/6-311 + G (d,p) method at constant temperature and pressure. Values in parentheses are calculated at MP2/6-311 + G (2df, 2p) method.
| Parameters Isosteres |
ZPVE (au) | G (au) | E (kcal/mol) | S (cal/mol.Kelvin) | H (au) | Cv (Cal∕mol.Kelvin) |
|---|---|---|---|---|---|---|
| Parent (P) | −210.14830 (−209.63590) | −210.17404 (−209.66163) | 54.087 (54.536) | 64.525 (64.470) | −210.14338 (−209.63099) | 14.824 (14.771) |
| First group | ||||||
| PN2B3 | −213.55980 (−213.03463) | −213.586430 (−213.06124) | 52.381 (52.931) | 66.993 (66.970) | −213.55459 (−213.02942) | 16.106 (16.039) |
| PN3B2 | −213.62500 (−213.10464) | −213.65155 (−213.13116) | 52.813 (53.309) | 66.652 (66.493) | −213.61988 (−213.09957) | 15.917 (15.712) |
| PN3B4 | −213.57647 (−213.05797) | −213.60300 (−213.08450) | 52.574 (53.002) | 66.590 (66.565) | −213.57136 (−213.05287) | 15.998 (15.903) |
| PN2B4 | −213.50863 (−212.98817) | −213.53541 (−213.01515) | 51.987 (52.471) | 67.786 (68.570) | −213.50320 (−212.98257) | 16.792 (16.965) |
| Second group | ||||||
| PN3,4B2,5 | −217.07561 (−216.54669) | −217.10185 (−216.57301) | 51.203 (51.746) | 66.946 (67.235) | −217.07004 (−216.54106) | 17.494 (17.453) |
| PN2,5B3,4 | −216.95055 (−216.41453) | −216.97740 (−216.44132) | 50.954 (51.612) | 67.901 (67.645) | −216.94514 (−216.40918) | 16.991 (16.654) |