A Computational and Experimental Study of the Conformers of Pyrrolidinium Ionic Liquid Cations Containing an Ethoxy Group in the Alkyl Side Chain

Table 2

Calculated frequency and intensity of the vibrations of the lowest energy conformers of in the frequency range between 800 and 1100 cm⁻¹ at the B3LYP/6-31G level.

⁢Conf. 1 = Conf. 2		⁢Conf. 3		⁢Conf. 4		⁢Conf. 5
Frequency (cm^−1)	Intensity (km/mol)	Frequency (cm^−1)	Intensity (km/mol)	Frequency (cm^−1)	Intensity (km/mol)	Frequency (cm^−1)	Intensity (km/mol)
816	5.79	831	1.02	801	9.78	821	3
828	0.7	844	5.34	809	0.41	823	6.21
843	7.32	857	15.39	830	0.64	826	1.47
899	1.06	876	14.48	847	6.58	842	13.76
912	33.05	921	5.92	873	35.95	902	1.21
919	2.6	930	6.55	905	9.45	914	15.36
943	14.33	940	12.24	925	0.24	928	9.52
976	15.08	974	17.02	960	16.34	942	3.65
1003	12.59	990	12.89	986	0.77	961	28.96
1005	3.91	1000	10.18	1001	13.18	1001	15.96
1039	9.27	1029	9.7	1012	9.42	1011	8.64
1059	65.05	1053	6.19	1041	9.47	1050	37.93
1064	2.28	1061	60.61	1058	64.79	1063	26.61
				1070	4.98	1069	11.4