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Internet Electronic Journal of Molecular Design - IEJMD, ISSN 1538-6414, CODEN IEJMAT
ABSTRACT - Internet Electron. J. Mol. Des. January 2004, Volume 3, Number 1, 1-10

Interconversion of Singlet Indium Subhydride Isomers: Theoretical Study
Jerzy Moc and Maria Wierzejewska
Internet Electron. J. Mol. Des. 2004, 3, 1-10

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Abstract:
The recent matrix isolation infrared (IR) studies by Downs and co-workers reported the detection of some indium subhydride In2H2 isomers. The dibridged isomer 1 and trans isomer 3 were identified, whereas the experimental IR spectra did not provide any indication of other plausible singlet isomers: branched 2 and monobridged 4. In order to shed more light on the rearrangement barrier heights and related kinetic stability of various forms of In2H2 we have undertaken quantum-chemical study of the isomerization and dissociation pathways and IR spectra of this elusive main-group heavy metal hydride. Density functional theory (DFT) with B3LYP functional and ab initio second-order Møller-Plesset (MP2) perturbation theory were used for structure determination, whereas energetics was evaluated by means of coupled-cluster singles and doubles method incorporating a perturbative correction for triples (CCSD(T)). For indium, Wadt and Hay (WH), Stevens, Basch, Krauss and Jasien (SBKJ) and Stuttgart-Dresden-Bonn (SDB) relativistic effective core potentials (ECP) were employed in conjunction with the appropriate valence basis sets to examine the effect of the ECP/basis on the results. The reaction pathways for the interconversion of the four isomers 1-4 of In2H2 have been calculated and the results compared with the experimental data. The lowest energy rearrangement of the most stable dibridged isomer 1 into the branched 2 and trans 3 isomers occurs via the two step mechanism with the monobridged species 4 involved as the intermediate and the corresponding energy barriers lying in the range ca. 16-20 kcal/mol relative to 1.

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