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. Author manuscript; available in PMC: 2010 Jan 1.
Published in final edited form as: Photochem Photobiol. 2008 Jul 30;85(1):160–170. doi: 10.1111/j.1751-1097.2008.00412.x

Table 5.

Bond dissociation energy of the solvents used for the photolysis of halogenated phenothiazines and the TCA-chlorine bond (E[H•] = −0.500273 hartree; E[Cl•] = −460.136242 hartree; 1 Hartree = 627.5095 kcal/mol).

R-X E (UBLYP) Hartrees BDE (kcal/mol)
R-X R• This work Exp.†
CH3O–H −115.714405 −115.050462 102.7 102
graphic file with name nihms65907t1.jpg −115.714405 −115.062993 94.8 92
CH3CH2O–H −155.034287 −154.370492 102.6 103
graphic file with name nihms65907t2.jpg −155.034287 −154.375316 99.6 -
CH3CH2CH2O–H −194.348026 −193.685044 102.1 103
graphic file with name nihms65907t3.jpg −194.348026 −193.688468 100.0 --
graphic file with name nihms65907t4.jpg −194.353452 −193.688795 103.2 103
graphic file with name nihms65907t5.jpg −194.353452 −193.697975 97.4 94
(CH3)3CO—H −233.670958 −233.006172 103.2 102
graphic file with name nihms65907t6.jpg −233.670958 −232.997898‡ 108.4 --
PH-Cl −1375.239118 −914.955531 92.5 --
3(PH-Cl)* −1375.140165 −914.955531 30.4 --
PZ-Cl −1627.126232 −1166.842675 92.4 --
3(PZ-Cl)* −1627.027190 −1166.842675 30.3 --
†

Values from references (28–31).

‡

Calculated for the beta hydrogen.