Journal of Chemistry

Research Article

Comparison of Model Systems (M⁺)_n·[CrX₆³⁻] and M₃CrX₆ + 18MX Based on Quantum-Chemical Calculations (X: F, Cl)

Table 1

The energy parameters (kJ/mol) of the systems before and after electron transfer. Explanation in text.


	(M⁺⋅[CrF₆]³⁻
M	Na			K			Cs
	2	3	4	2	3	4	2	3	4
	291	14	−313	190	−31	−261	172	−51	−220
	293	17	−288	191	−29	−249	173	−33	−220
	289	10	−538	188	−34	−640	171	−28	−220

	(M⁺⋅[CrCl₆]³⁻
M	Na			K			Cs
	2	3	4	2	3	4	2	3	4
	−186	−380	−569	−133	−389	−503	−152	−351	−457
	153	−151	−462	157	−87	−375	133	−49	−303
	−257	−516	−698	−177	−489	−681	−172	−484	−628

	M₃CrF₆ + 18MCl			M₃CrF₆ + 18MF			M₃CrCl₆ + 18MCl
M	Na	K	Cs	Na	K	Cs	Na	K	Cs
	−265	−150	−111	−156	−67	−47	−332	−368	−354
	−43	−47	−38	−34	−34	−23	−223	−187	−122
	−428	−475	−419	−428	−91	−47	−543	−532	−495