Fig. 11. Radial distribution functions of atoms associated with simulations of the cryptophanes TTEC, TAAC, TTPC, and m2n2 in the absence of Xe. In each case, r is the distance of the indicated atom type to the center of mass of the cryptophane. Blue (backbone): the aromatic carbon atoms of the cryptophane. Green (ionizable groups in the side chains): for TTEC, the ammonium nitrogen atom N; for TAAC, TTPC and m2n2, the central carbon of the carboxylate group. Red (counter ions): Cl– for TTEC and Na+ for TAAC, TTPC, and m2n2. Cyan (water): the oxygen atoms of water molecules. The blue, green and red distribution functions have been rescaled by dividing by 100, 25 and 6, respectively.
