Oligo[methyl(phenyl)silane] ion-radical conformations calculated by the B3LYP method

Petr Toman; Stanislav Nešpůrek; Jae Won Jang; Cheol Eui Lee

doi:10.1002/qua.20332

Oligo[methyl(phenyl)silane] ion-radical conformations calculated by the B3LYP method

Petr Toman, Stanislav Nešpůrek, Jae Won Jang, Cheol Eui Lee

Department of Physics

Research output: Contribution to journal › Article › peer-review

8 Citations (Scopus)

Abstract

A quantum mechanical study of ion-radical conformations in oligo[methyl(phenyl)silane] (OMPSi) was performed. The conformations of the neutral, positively, and negatively charged OMPSi were optimized by means of the Hartree-Fock (HF) and B3LYP methods. The common result of both methods is that the anion-radical conformation shows a significant stretching of the chain, whereas the cation-radical conformation is contracted. This fact is associated with changes of electron density distribution. On the other hand, the conformations of OMPSi calculated by the HF and B3LYP methods significantly differ in the spatial extent of the conformational defect associated with the presence of the introduced charge. The experimental and calculated infrared vibrational spectra of the cation-radical are discussed.

Original language	English
Pages (from-to)	746-752
Number of pages	7
Journal	International Journal of Quantum Chemistry
Volume	101
Issue number	6
DOIs	https://doi.org/10.1002/qua.20332
Publication status	Published - 2005 Feb 20

Keywords

Conformation
Density functional theory
Infrared spectrum
Ion-radical
Polysilane

ASJC Scopus subject areas

Atomic and Molecular Physics, and Optics
Condensed Matter Physics
Physical and Theoretical Chemistry

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abstract = "A quantum mechanical study of ion-radical conformations in oligo[methyl(phenyl)silane] (OMPSi) was performed. The conformations of the neutral, positively, and negatively charged OMPSi were optimized by means of the Hartree-Fock (HF) and B3LYP methods. The common result of both methods is that the anion-radical conformation shows a significant stretching of the chain, whereas the cation-radical conformation is contracted. This fact is associated with changes of electron density distribution. On the other hand, the conformations of OMPSi calculated by the HF and B3LYP methods significantly differ in the spatial extent of the conformational defect associated with the presence of the introduced charge. The experimental and calculated infrared vibrational spectra of the cation-radical are discussed.",

keywords = "Conformation, Density functional theory, Infrared spectrum, Ion-radical, Polysilane",

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AU - Toman, Petr

AU - Nešpůrek, Stanislav

AU - Jang, Jae Won

AU - Lee, Cheol Eui

PY - 2005/2/20

Y1 - 2005/2/20

N2 - A quantum mechanical study of ion-radical conformations in oligo[methyl(phenyl)silane] (OMPSi) was performed. The conformations of the neutral, positively, and negatively charged OMPSi were optimized by means of the Hartree-Fock (HF) and B3LYP methods. The common result of both methods is that the anion-radical conformation shows a significant stretching of the chain, whereas the cation-radical conformation is contracted. This fact is associated with changes of electron density distribution. On the other hand, the conformations of OMPSi calculated by the HF and B3LYP methods significantly differ in the spatial extent of the conformational defect associated with the presence of the introduced charge. The experimental and calculated infrared vibrational spectra of the cation-radical are discussed.

AB - A quantum mechanical study of ion-radical conformations in oligo[methyl(phenyl)silane] (OMPSi) was performed. The conformations of the neutral, positively, and negatively charged OMPSi were optimized by means of the Hartree-Fock (HF) and B3LYP methods. The common result of both methods is that the anion-radical conformation shows a significant stretching of the chain, whereas the cation-radical conformation is contracted. This fact is associated with changes of electron density distribution. On the other hand, the conformations of OMPSi calculated by the HF and B3LYP methods significantly differ in the spatial extent of the conformational defect associated with the presence of the introduced charge. The experimental and calculated infrared vibrational spectra of the cation-radical are discussed.

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Oligo[methyl(phenyl)silane] ion-radical conformations calculated by the B3LYP method

Abstract

Keywords

ASJC Scopus subject areas

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