Hydrogen bonding of the naphthalene radical cation to water and methanol and attachment of the naphthalene ion to extended hydrogen bonding chains

Intracluster proton transfer in protonated benzonitrile–(H2O)n≤6 nanoclusters: hydrated hydronium core for n ≥ 2

“…45 This result is however in contrast to the earlier prediction of linear hydration structures for Np + -W n suggested on the basis of mass spectrometry and DFT calculations, indicating that structural assignments of clusters without spectroscopy is often highly unreliable. 108 Interestingly, the excess proton in the linear BN-H + W n (l) isomers moves away from the BN end as n increases. This observation is in line with the increasing PA of W m subclusters as m increases.…”

Probing solvation and reactivity in ionized polycyclic aromatic hydrocarbon–water clusters with photoionization mass spectrometry and electronic structure calculations

“…[12][13][14][15] El Shall's group used ion mobility mass spectrometry coupled with density functional theory (DFT) to study the thermodynamics of naphthalene-water clusters. 16 For these systems, they postulated that there is external solvation of the hydrocarbon, and chains mediated by C-H interactions are formed upon clustering. No evidence of deprotonation of the naphthalene cation was observed.…”

“…This leads to favorable charge-dipole interactions, as well as polarization and some charge transfer between the oxygen atoms and naphthalene cation. The interactions in the ionized clusters between naphthalene and the water sub-cluster will be discussed in detail later.The second class of configurations, previously been discussed in Ref 16,. involve the coordination of a "side chain" of water molecules to ionized naphthalene, as can be seen in the bottom panel ofFigure 4.…”

Microhydration of PAH+ cations: evolution of hydration network in naphthalene+-(H2O)n clusters (n ≤ 5)

“…The interactions and chemical reactions of aromatic molecules and their cations with surrounding solvent molecules are of fundamental importance for many phenomena in chemistry and biology. 1 – 4 In particular, the interaction of benzene and polycyclic aromatic hydrocarbon molecules (PAH) and their cations (PAH + ) with water (H 2 O = W) plays a crucial role in the areas of combustion, 5 organic chemistry, 6 – 14 astrochemistry, 15 – 26 and biomolecular recognition. 3 , 4 , 27 – 29 For example, intermolecular interactions involving aromatic hydrocarbons and water are the driving force for many biochemical processes, such as the conformation and folding of proteins, base pair stacking in DNA, drug design, macromolecular assemblies, and biological membranes.…”

“…Computational analysis of the IR spectra of Np – -W n reveals that also the anion clusters prefer π H-bonded structures, in which W ( n = 1), a H-bonded W 2 dimer ( n = 2), or cyclic W n clusters ( n = 3 and 4) bind to the π cloud of Np – via (multiple) OH···π interactions. 79 The first and only information about Np + -W n cation clusters prior to our work came from a very recent mass spectrometric study, 14 in which Np + -W n clusters up to n = 6 were generated by injecting Np + cations produced by electron ionization into a drift cell of an ion mobility mass spectrometer containing water vapor. For the n = 1 dimer, the signal was strong enough to measure clustering equilibria, which yield a binding enthalpy of –Δ H = 7.8 ± 1 kcal mol –1 (2730 ± 350 cm –1 ) for Np + -W. Out of the four isomers calculated for Np + -W, the three lowest-energy structures have a bifurcated CH···O H-bond, while the π-bonded structure is least stable ( Fig.…”