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• W2129486783 abstract "Abstract The intermolecular interaction and microsolvation process of isomeric C 3 H 3 + ions in molecular nitrogen are characterized by infrared (IR) photodissociation spectroscopy of C 3 H 3 + –(N 2 ) n complexes ( n =1–6) and quantum chemical calculations ( n =0–4). The rovibrational analysis of the C 3 H 3 + –N 2 spectrum unambiguously reveals the presence of (at least) two C 3 H 3 + isomers in the ion source, namely the propargyl (H 2 CCCH + ) and the cyclopropenyl (c-C 3 H 3 + ) cations. Analysis of the cluster size-dependent vibrational frequency shifts and splittings, the photofragmentation branching ratios, and the results of density functional calculations provides a consistent picture of the microsolvation of c-C 3 H 3 + and H 2 CCCH + in inert nitrogen. In the most stable c-C 3 H 3 + –(N 2 ) n complexes, the first three N 2 ligands form (nearly) linear and equivalent proton bonds to the three protons of c-C 3 H 3 + , leading to highly symmetric planar structures with C 2v ( n =1, 2) and D 3h symmetry ( n =3). After completion of this first solvation subshell at n =3, further N 2 ligands form weaker intermolecular bonds to the C atoms of the nearly planar c-C 3 H 3 + –(N 2 ) 3 ion core. The dissociation energies of the H-bonds and C-bonds in c-C 3 H 3 + –(N 2 ) n are estimated as D 0 (H)=900±130 cm −1 and D 0 (C)=860±170 cm −1 , respectively. In the most stable H 2 CCCH + –N 2 complex, the N 2 ligand forms a linear ionic H-bond to the acetylenic CH group of H 2 CCCH + , leading to a planar structure with C 2v symmetry. The calculations suggest that the next two ligands bind to the protons of the CH 2 group giving rise to planar structures with C s ( n =2) and C 2v symmetry ( n =3), and these structures are compatible with the observed IR spectra." @default.
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• W2129486783 date "2002-07-01" @default.
• W2129486783 modified "2023-10-16" @default.
• W2129486783 title "Interaction of C3H3+ isomers with molecular nitrogen: IR spectra of C3H3+–(N2)n clusters (n=1–6)" @default.
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• W2129486783 doi "https://doi.org/10.1016/s1387-3806(02)00737-6" @default.
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