Research Article
Dielectric, Thermodynamic, and Computational Studies of Hydrogen Bonded Binary Mixtures of N-Methylaniline with Propan-1-ol and Isopropyl Alcohol
Table 7
Heat of formation () and hydrogen bonding energy () values in kcal mol−1 (PCS: PC Spartan, AGS: ArgusLab).
| | AM1 | PM3 | MNDO | | Compound | PCS | AGS | PCS | AGS | PCS | AGS | | | | | | | | | | | | | |
| | NMA | 24.21 | — | 25.43 | — | 20.67 | — | 21.44 | — | 24.26 | — | 25.46 | — | | 1PN | –68.92 | — | –68.15 | — | –61.57 | — | –61.44 | — | –67.71 | — | –65.68 | — | | IPA | –68.03 | — | –66.59 | — | –63.94 | — | –63.20 | — | –65.41 | — | –63.68 | — | | NMA + 1PN | –49.35 | –4.64 | –45.32 | –2.60 | –46.11 | –5.21 | –46.07 | –6.07 | –43.51 | –0.06 | –40.25 | –0.03 | | NMA + IPA | –48.19 | –4.37 | –44.07 | –2.91 | –45.93 | –2.66 | –46.65 | –4.89 | –48.20 | –7.06 | –38.40 | –0.19 |
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