Dielectric, Thermodynamic, and Computational Studies of Hydrogen Bonded Binary Mixtures of N-Methylaniline with Propan-1-ol and Isopropyl Alcohol

Table 1

Experimental and theoretical dipole moment (μ) and excess dipole moment (Δμ) values in Debye for pure systems—NMA, 1PN, IPA, and equimolar systems—NMA + 1PN, NMA + IPA at room temperature (PCS: PC Spartan, AGS: ArgusLab).

									Theoretical
Compound	Experimental		HF 6-31G^*; PCS		AM1				PM3				MNDO
					PCS		AGS		PCS		AGS		PCS		AGS
	μ	Δμ	μ	Δμ	μ	Δμ	μ	Δμ	μ	Δμ	μ	Δμ	μ	Δμ	μ	Δμ
NMA	1.87	—	1.48	—	1.48	—	1.48	—	1.24	—	1.24	—	1.11	—	1.13	—
1PN	1.57	—	1.67	—	1.47	—	1.54	—	1.40	—	1.43	—	1.35	—	1.39	—
IPA	1.63	—	1.71	—	1.61	—	1.62	—	1.52	—	1.53	—	1.43	—	1.44	—
NMA + 1PN	3.12	−0.32	3.02	−0.13	2.55	−0.40	2.75	−0.27	2.39	−0.25	2.02	−0.65	2.24	−0.22	2.27	−0.25
NMA + IPA	3.21	−0.29	3.10	−0.09	2.75	−0.34	2.38	−0.72	2.52	−0.24	2.12	−0.65	1.96	−0.58	1.93	−0.64