Abstract:
:The [H2X2]+ (X = Cl, Br) formula could refer to two possible stable structures, namely, the hydrogen-bonded complex and the three-electron-bonded one. In contrary to the results published by other authors, we claim that for the F-type structures the hydrogen-bonded form is the only possible one and the [HFFH]+ complex is an artifact as its wave function is unstable. For all analyzed molecules, the IR anharmonic spectra have been simulated, which enabled a deeper analysis of other authors' published results of IR low-temperature matrix experiments. Topological atoms in molecules and electron localization function investigations have revealed that the nature of the bond in three-electron-bonded structures is similar to the covalent-depleted one in F2 or HOO molecules, but the effect of removing electrons from the bond area is stronger.
journal_name
J Chem Inf Modeljournal_title
Journal of chemical information and modelingauthors
Bil A,Berski S,Latajka Zdoi
10.1021/ci600355gsubject
Has Abstractpub_date
2007-05-01 00:00:00pages
1021-30issue
3eissn
1549-9596issn
1549-960Xjournal_volume
47pub_type
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