Photoinduced Transformations in Low-Temperature Matrices Containing Radical Cations of Organotin Compounds

Belokon, E. A.; Pergushov, V. I.; Tyurin, Daniil A.; Egorov, Mikhail P.; Melnikov, M.Y.

doi:10.1007/s10733-005-0046-x

Cited by 2 publications

(2 citation statements)

References 29 publications

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“…The analysis of this electron density shows that the removal of one electron from the outermost t 2 molecular orbital of TMSn is accompanied by a localization of this MO between these two moieties. This confirms also the assumptions of Belokon et al26, who showed that the positive charge is localized on the SnC bond. The analysis of the electronic density difference between the neutral and ionic species reveals that the electronic density in CH 3 is reduced in the complex.…”

Section: Resultssupporting

confidence: 91%

“…To the best of our knowledge, no definite statement is available in the literature. More recently, Belokon et al26 showed that the photochemical reactions of SnMe

_{4}^{+}

ions trapped in cooled matrices occur through charge transfer to the neighboring molecules. Finally, experimental evidence was given for the formation of the TMSn + cation in single‐electron capture reactions between OH + and TMSn27.…”

Section: Introductionmentioning

confidence: 99%

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DFT and Ab Initio calculations of spectroscopic properties of tetramethyltin and of its cation

Dhouib

Abderrabba

Essalah

et al. 2011

Int J of Quantum Chemistry

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DFT and ab initio calculations are performed on tetramethyltin (SnMe 4 , TMSn) and its cation. A set of spectroscopic constants for both species are derived. They include equilibrium geometries, rotational constants and vibrational wavenumbers. All quantities are in close agreement with the available experimental data. For the cation, our calculations confirm the C 3v charge transfer structure proposed earlier through the analysis of electron paramagnetic resonance (EPR) experimental data. Using multi reference configuration interaction and time dependant density functional theory (TD-DFT) methodologies, the vertical electronic excitation energies of TMSn and TMSn þ are determined. For the singlet-singlet neutral molecule, our calculated transition energies are distinctly lower than those previously computed. For the TMSn (X 1 A 1 ! 1 1 T 2 ) absorption transition, our computed excitation energy coincides, however, with the experimental value. Predictive data are also given for the TMSn triplets. At the best level of theory, the vertical and the adiabatic ionization energies of TMSn are computed 9.86 eV and 8.74 eV, respectively.

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Section: Resultssupporting

confidence: 91%

“…To the best of our knowledge, no definite statement is available in the literature. More recently, Belokon et al26 showed that the photochemical reactions of SnMe