Kinetic Investigations of the Reactions of Tetramethylgermane, Tetraethylgermane, Tetramethoxygermane and 3,3-Diethylpentane with O(<sup>3</sup>P) Atoms

Eichholtz, M.; Schneider, Armin; Vollmer, Judith; Wagner, H. Gg.

doi:10.1524/zpch.1997.199.part_2.267

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1998

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“…In the particular case of gas-phase ion chemistry, a detailed knowledge of proton affinities (PA) and electron affinities (EA) is essential to understand ion reactivity patterns. Unfortunately, and despite recent work on gas-phase radical , and ionic reactions − in organogermanes, a detailed characterization of structural and thermochemical parameters of simple Ge radicals and ions remains largely unknown.…”

Section: Introductionmentioning

confidence: 99%

Calculation of the Proton and Electron Affinity of Simple Ge-Containing Species Using Density Functional Theory

Morgon

Riveros

1998

J. Phys. Chem. A

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Basis sets developed using the generator coordinate method and a pseudopotential have been adapted to density functional theory to calculate the proton affinity of GeH4, GeH3-, GeF3 -, CH3GeH2 -, and Ge(OH)3 - and the electron affinity of ·GeH3 and ·GeF3. The proton affinity of GeH4 is calculated to be 673.9 kJ mol-1 at 298 K, while values for GeH3 - (1505.0 kJ mol-1) and CH3GeH2 - (1529.0 kJ mol-1) are in excellent agreement with experimental values. The electron affinity of ·GeF3 is predicted to be in the range of 3.5−3.7 eV by calculations using different functionals and ab initio methods. The present calculations reveal that the B3P86 method can yield proton affinities comparable to those obtained with other high-quality methods but consistently overestimates electron affinities of simple Ge radicals.

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Section: Introductionmentioning

confidence: 99%

Calculation of the Proton and Electron Affinity of Simple Ge-Containing Species Using Density Functional Theory

Morgon

Riveros

1998

J. Phys. Chem. A

View full text Add to dashboard Cite

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Kinetic Investigations of the Reactions of Tetramethylgermane, Tetraethylgermane, Tetramethoxygermane and 3,3-Diethylpentane with O(³P) Atoms

Cited by 1 publication

References 13 publications

Calculation of the Proton and Electron Affinity of Simple Ge-Containing Species Using Density Functional Theory

Calculation of the Proton and Electron Affinity of Simple Ge-Containing Species Using Density Functional Theory

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Kinetic Investigations of the Reactions of Tetramethylgermane, Tetraethylgermane, Tetramethoxygermane and 3,3-Diethylpentane with O(3P) Atoms

Cited by 1 publication

References 13 publications

Calculation of the Proton and Electron Affinity of Simple Ge-Containing Species Using Density Functional Theory

Calculation of the Proton and Electron Affinity of Simple Ge-Containing Species Using Density Functional Theory

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Kinetic Investigations of the Reactions of Tetramethylgermane, Tetraethylgermane, Tetramethoxygermane and 3,3-Diethylpentane with O(³P) Atoms