BMC Chemistry

Table 1 The thermodynamic parameters in different hydrogen abstraction reactions enviroment, including ∆_rH, ∆_rG, E_a, E_d and E_i value

From: DFT studies of solvent effect in hydrogen abstraction reactions from different allyl-type monomers with benzoyl radical

	∆_rH	∆_rG	E_a	E_d			E_i
	∆_rH	∆_rG	E_a	Sum	Donor	Acceptor	E_i
AEE
Gas	− 10.38	− 10.35	20.20	13.13	12.58	0.55	7.06
Water	− 12.73	− 12.48	18.37	12.36	11.69	0.67	6.01
Methanol	− 12.73	− 12.39	18.63	12.29	11.63	0.66	6.33
DMSO	− 12.30	− 11.81	19.47	12.61	11.95	0.66	6.86
EAA
Gas	− 13.12	− 13.00	18.96	14.88	14.34	0.54	4.07
Water	− 16.55	− 16.44	18.78	13.41	12.65	0.76	5.37
Methanol	− 17.30	− 17.09	19.55	13.22	12.50	0.72	6.34
DMSO	− 16.59	− 16.39	19.70	13.92	13.27	0.65	5.78
EAS
Gas	− 9.05	− 9.03	18.63	15.33	14.83	0.50	3.30
Water	− 11.96	− 11.82	17.92	14.14	13.54	0.60	3.78
Methanol	− 11.80	− 11.59	18.55	14.18	13.58	0.60	4.38
DMSO	− 10.42	− 10.17	19.43	15.26	14.71	0.55	4.16

The definitions of these variables in Additional file 1
Δ_rH, enthalpy change; △_rG, Gibbs’ free energy change/reaction drive force; E_a, activation energy; E_d, deformation energy; E_i, interaction energy E_a = E_d + E_i E_d(sum) = E_d(Donor) + E_d(Acceptor) unit: kcal/mol

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