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

Table 1

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)
804	5.02	843	5.05	806	2.31	823	8.75
821	7.49	868	24.46	863	4.52	825	2.75
855	7.38	881	7.5	872	35.36	848	9.33
900	3.5	922	6.41	905	9.46	901	4.95
911	29.15	933	15.13	936	3.52	917	13.43
941	17.92	954	6.19	984	0.56	933	25.87
949	2.88	989	9.6	993	6.86	942	2.37
1002	7.42	997	9.63	1009	13.33	995	2.37
1009	4.65	1029	7.2	1037	23.57	1006	20.81
1037	8.2	1044	71.03	1044	57.1	1037	60.23