Conformational Analysis of Quaternary Ammonium-Type Ionic Liquid Cation, N,N-Diethyl-N-methyl-N-(2-methoxyethyl) Ammonium Cation

Table 2

Energy difference (Δ𝐸^{𝑡𝑡𝑡→𝑥𝑥𝑥}), dihedral angles (𝜃_CN⁺_CC and 𝜃_N⁺_CCO⁻), and distance between N and O atoms (𝑑_N⋯O). Partial charges ( 𝛿^N and 𝛿^O) of N and O atoms, and dipole moment (𝜇) of each conformer of [DEME]⁺ ion using the B3LYP/6-311++G(d,p) basis set.

Conformer	Δ𝐸^𝑡𝑡𝑡→𝑥𝑥𝑥	𝜃CN^+CC	𝜃N^+CCO^−	𝑑(N⋯O)	𝛿N	𝛿O	𝜇
	(kJ/mol)	(degree)	(degree)	(A^°)			(Debye)
𝑇𝑇confonner
ttt	0	179.98	179.98	3.72	0.19	−0.41	4.12
t g^+t	−13.08	172.26	64.26	3.06	0.11	−0.25	2.67
tg ^−t	−13.08	172.21	−64.34	3.06	0.11	−0.25	2.67
TG conformer
ttt	0	179.34	172.24	3.72	0.19	−0.38	3.77
g ^+t t	+1.56	66.24	168.53	3.72	0.19	−0.39	3.68
t g^+t	−13.58	170.08	61.63	3.05	0.15	−0.27	2.67
tg ^−t	−12.91	167.31	−62.76	3.07	0.13	−0.33	2.45
g ^+g ^+t	−13.73	39.48	59.24	3.03	0.11	−0.27	2.13
g ^+g ^−t	−13.02	77.65	−57.92	3.01	0.10	−0.30	2.08