. Author manuscript; available in PMC: 2010 Jun 2.

Published in final edited form as: J Am Chem Soc. 2005 Aug 31;127(34):12046–12053. doi: 10.1021/ja0519031

Table 5.

DFT-calculated H-bonding energies in different ligands and complexes. Energies obtained using PCM method and CH₂Cl₂ as a solvent are reported in parenthesis.

	Charge on S		Charge on H₂O in H-bond	Δ E_f (kcal/mole) (2 H-bonds)
	No H-bond	H-Bond	Charge on H₂O in H-bond	Δ E_f (kcal/mole) (2 H-bonds)
MeS⁻	−0.75	−0.49	−0.31	−41 (−17)
MeSH	−0.06	−0.01	−0.16	−11 (−4)
Fe(OEP)SMe ox	−0.06	−0.03	−0.14	−5 (−1.5)
Fe(OEP)SMe red	−0.17	−0.09	−0.26	−15(−7.5)