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• W2316443512 abstract "The ligand versus solvent behavior of Ni+(C6H6)3,4 complexes was studied using density functional theory all-electron calculations. Dispersion corrections were included with the BPW91-D2 method using the 6-311++G(2d,2p) basis set. The ground state (GS) for Ni+(C6H6)3 has three benzene rings 3d−π bonded to the metal. A two-layer isomer with two moieties coordinated η3–η2 with Ni+, and the other one adsorbed by van der Waals interactions to the Ni+(C6H6)2 subcluster, i.e., a 2 + 1 structure, is within about 8.4 kJ/mol of the GS. Structures with 3 + 1 and 2 + 2 ligand coordination were found for Ni+(C6H6)4. The binding energies (D0) of 28.9 and 26.0 kJ/mol for the external moieties of Ni+(C6H6)3,4 are much smaller than that for Ni+(C6H6)2, 193.0 kJ/mol, obtained also with BPW91-D2. This last D0 overestimates somehow the experimental value, of 146.7 ± 11.6 kJ/mol, for Ni+(C6H6)2. The abrupt fall for D0(Ni+(C6H6)3,4) shows that such molecules are bound externally as solvent species. These results agree with the D0(Ni+(C6H6)3) < 37.1 kJ/mol limit found experimentally for this kind of two-layer clusters. The ionization energies also decrease for m = 2, 3, and 4 (580.8, 573.1, and 558.6 kJ/mol). For Ni+(C6H6)3,4, each solvent moiety bridges the benzenes of Ni+(C6H6)2; their position and that of one internal ring mimics the tilted T-shape geometry of the benzene dimer (Bz2). The distances from the center of the external to the center of the internal rings for m = 3 (4.686 Å) and m = 4 (4.523 Å) are shorter than that for Bz2 (4.850 Å). This and charge transfer effects promote the (Cδ−–Hδ+)int dipole−πext interactions in Ni+(C6H6)3,4; π–π interactions also occur. The predicted IR spectra, having multiplet structure in the C–H region, provide insight into the experimental spectra of these ions." @default.
• W2316443512 created "2016-06-24" @default.
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• W2316443512 date "2013-11-18" @default.
• W2316443512 modified "2023-10-02" @default.
• W2316443512 title "Theoretical Study of Nascent Solvation in Ni⁺(Benzene)_<i>m</i>, <i>m</i> = 3 and 4, Clusters" @default.
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• W2316443512 doi "https://doi.org/10.1021/jp406581m" @default.
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