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In this computational study, we describe a self-consistent trajectory simulation approach to capture the effect of neutral gas pressure on ion–ion mutual neutralization (MN) reactions. The electron transfer probability estimated using Landau–Zener (LZ) transition state theory is incorporated into classical trajectory simulations to elicit predictions of MN cross sections in vacuum and rate constants at finite neutral gas pressures. Electronic structure calculations with multireference configuration interaction and large correlation consistent basis sets are used to derive inputs to the LZ theory. The key advance of our trajectory simulation approach is the inclusion of the effect of ion-neutral interactions on MN using a Langevin representation of the effect of background gas on ion transport. For H+ − H− and Li+ − H(D)−, our approach quantitatively agrees with measured speed-dependent cross sections for up to ∼105 m/s. For the ion pair Ne+ − Cl−, our predictions of the MN rate constant at ∼1 Torr are a factor of ∼2 to 3 higher than the experimentally measured value. Similarly, for Xe+ − F− in the pressure range of ∼20 000–80 000 Pa, our predictions of the MN rate constant are ∼20% lower but are in excellent qualitative agreement with experimental data. The paradigm of using trajectory simulations to self-consistently capture the effect of gas pressure on MN reactions advanced here provides avenues for the inclusion of additional nonclassical effects in future work. 

Treatment of an open-cage fullerene, designated as MMK-9, with (Ph 3 P) 4 Pt in toluene solution at room temperature allows a (PPh 3 ) 2 Pt unit to be incorporated into the rim of the cage so that it becomes an integral part of the carbon cage skeleton. The structure of the adduct has been determined by single crystal X-ray diffraction and reveals that the platinum atom has planar PtC 2 P 2 coordination, rather than the usual η 2 -bonding to an intact C–C double bond of the fullerene. 

A strategy to generate crystalline coordination polymers with strong, covalent metal-linker bonds is presented. 1,6-Pyrenedi(2-ethylhexylmercaptopropionate) ( 1 ) is converted to 1,6-pyrenedithiolate (PDT) via a base-mediated deprotection allowing for rate control of the metal-linker self assembly. This leads to the formation of a single-crystalline, flexible 2D coordination polymer, [Cd(PDT) 2 ][Cd(en) 3 ] ( 3 ).