Interplay of halogen bonding and solvation in protein-ligand binding.

The net charge is positive for H (0.15 e ), negative for the three first halogen atoms with a decreasing trend (−0.23 e for F , −0.17 e for Cl, and −0.07 e for Br ) and slightly positive again for I (0.04 e ); we return to this issue later in discussion.

also in 16,507 other papers

A negative trend in both Δδ( 1 H) and Δδ( 15 N) of the Arg183 backbone amide with increasing halogen size ( Figure 6 ) indicates a progressively stronger shielding of its amide 1 H and 15 N, which suggests increased electron density at the H–N moiety with increasing halogen size.

also in 1,167 other papers

In the case of Br and I , the data at the end of the titration show a weak trend toward a positive heat of injection that might reflect a secondary process; given its minor contribution to the overall titration curve we did not attempt to model this effect.

also in 266 other papers