. 2023 Jul 7;11:1211319. doi: 10.3389/fbioe.2023.1211319

TABLE 4.

Properties of examined micellar systems predicted at the DFT theory level: molecular polarity indexes (MPI), minimal (EP_min) and maximal (EP_max) values of electrostatic potential, micelle diameters (d_mic), molecular volumes of monomeric SU (V_mon), micelle.

		MPI [kcal/mol]	EP_max [kcal/mol]	EP_min [kcal/mol]	d_mic [nm]	V_mon [nm³]	V_mic [nm³]	N_agg
C₁₂	anteiso-	78.2	1.85	−182.39	3.84	1.33	29.89	22
	iso-	77.9	1.85	−182.35	3.86	1.34	30.26	23
	n-	77.5	1.82	−182.32	4.12	1.34	36.61	27
	exp from DLS	—	—	—	4.7	—	—	—
C₁₃	anteiso-	77.0	1.78	−182.29	4.12	1.36	36.45	27
	iso-	76.9	1.71	−182.24	4.14	1.36	37.29	27
	n-	76.6	1.82	−182.33	4.34	1.36	42.68	31
	exp from DLS	—	—	—	5.0	—	—	—
C₁₄	anteiso-	76.1	1.82	−182.27	4.36	1.38	43.57	31
	iso-	76.0	1.89	−182.28	4.32	1.38	42.41	31
	n-	75.7	1.78	−182.31	4.60	1.39	50.87	37
	exp from DLS	—	—	—	5.2	—	—	—
C₁₅	anteiso-	75.2	1.64	−182.24	4.62	1.41	51.87	37
	iso-	75.0	1.67	−182.26	4.62	1.41	51.33	36
	n-	74.8	1.80	−182.33	4.82	1.41	58.74	42
	exp from DLS	—	—	—	5.7	—	—	—