Oligo[methyl(phenyl)silane] ion-radical conformations calculated by the B3LYP method — Korea University
Oligo[methyl(phenyl)silane] ion-radical conformations calculated by the B3LYP method
Petr Toman, Stanislav Nešpůrek, Jae Won Jang, Cheol Eui Lee
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.
https://doi.org/10.1002/qua.20332
Ion-radical
10.1002/qua.20332
Fingerprint Dive into the research topics of 'Oligo[methyl(phenyl)silane] ion-radical conformations calculated by the B3LYP method'. Together they form a unique fingerprint.
Toman, P., Nešpůrek, S., Jang, J. W., & Lee, C. E. (2005). Oligo[methyl(phenyl)silane] ion-radical conformations calculated by the B3LYP method. International Journal of Quantum Chemistry, 101(6), 746-752. https://doi.org/10.1002/qua.20332
Oligo[methyl(phenyl)silane] ion-radical conformations calculated by the B3LYP method. / Toman, Petr; Nešpůrek, Stanislav; Jang, Jae Won; Lee, Cheol Eui.
In: International Journal of Quantum Chemistry, Vol. 101, No. 6, 20.02.2005, p. 746-752.
Toman, P, Nešpůrek, S, Jang, JW & Lee, CE 2005, 'Oligo[methyl(phenyl)silane] ion-radical conformations calculated by the B3LYP method', International Journal of Quantum Chemistry, vol. 101, no. 6, pp. 746-752. https://doi.org/10.1002/qua.20332
Toman P, Nešpůrek S, Jang JW, Lee CE. Oligo[methyl(phenyl)silane] ion-radical conformations calculated by the B3LYP method. International Journal of Quantum Chemistry. 2005 Feb 20;101(6):746-752. https://doi.org/10.1002/qua.20332
Toman, Petr ; Nešpůrek, Stanislav ; Jang, Jae Won ; Lee, Cheol Eui. / Oligo[methyl(phenyl)silane] ion-radical conformations calculated by the B3LYP method. In: International Journal of Quantum Chemistry. 2005 ; Vol. 101, No. 6. pp. 746-752.
@article{ae5f2c8a0bbb4534889e9a17d62447a4,
title = "Oligo[methyl(phenyl)silane] ion-radical conformations calculated by the B3LYP method",
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",
author = "Petr Toman and Stanislav Ne{\v s}půrek and Jang, {Jae Won} and Lee, {Cheol Eui}",
doi = "10.1002/qua.20332",
T1 - Oligo[methyl(phenyl)silane] ion-radical conformations calculated by the B3LYP method
AU - Toman, Petr
AU - Nešpůrek, Stanislav
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.
KW - Ion-radical
KW - Polysilane
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U2 - 10.1002/qua.20332
DO - 10.1002/qua.20332
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Oligo[methyl(phenyl)silane] ion-radical conformations calculated by the B3LYP method — Korea University
Oligo[methyl(phenyl)silane] ion-radical conformations calculated by the B3LYP method
Petr Toman, Stanislav Nešpůrek, Jae Won Jang, Cheol Eui Lee
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.
https://doi.org/10.1002/qua.20332
Ion-radical
10.1002/qua.20332
Fingerprint Dive into the research topics of 'Oligo[methyl(phenyl)silane] ion-radical conformations calculated by the B3LYP method'. Together they form a unique fingerprint.
Toman, P., Nešpůrek, S., Jang, J. W., & Lee, C. E. (2005). Oligo[methyl(phenyl)silane] ion-radical conformations calculated by the B3LYP method. International Journal of Quantum Chemistry, 101(6), 746-752. https://doi.org/10.1002/qua.20332
Oligo[methyl(phenyl)silane] ion-radical conformations calculated by the B3LYP method. / Toman, Petr; Nešpůrek, Stanislav; Jang, Jae Won; Lee, Cheol Eui.
In: International Journal of Quantum Chemistry, Vol. 101, No. 6, 20.02.2005, p. 746-752.
Toman, P, Nešpůrek, S, Jang, JW & Lee, CE 2005, 'Oligo[methyl(phenyl)silane] ion-radical conformations calculated by the B3LYP method', International Journal of Quantum Chemistry, vol. 101, no. 6, pp. 746-752. https://doi.org/10.1002/qua.20332
Toman P, Nešpůrek S, Jang JW, Lee CE. Oligo[methyl(phenyl)silane] ion-radical conformations calculated by the B3LYP method. International Journal of Quantum Chemistry. 2005 Feb 20;101(6):746-752. https://doi.org/10.1002/qua.20332
Toman, Petr ; Nešpůrek, Stanislav ; Jang, Jae Won ; Lee, Cheol Eui. / Oligo[methyl(phenyl)silane] ion-radical conformations calculated by the B3LYP method. In: International Journal of Quantum Chemistry. 2005 ; Vol. 101, No. 6. pp. 746-752.
@article{ae5f2c8a0bbb4534889e9a17d62447a4,
title = "Oligo[methyl(phenyl)silane] ion-radical conformations calculated by the B3LYP method",
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 b
y 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",
author = "Petr Toman and Stanislav Ne{\v s}půrek and Jang, {Jae Won} and Lee, {Cheol Eui}",
doi = "10.1002/qua.20332",
T1 - Oligo[methyl(phenyl)silane] ion-radical conformations calculated by the B3LYP method
AU - Toman, Petr
AU - Nešpůrek, Stanislav
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.
KW - Ion-radical
KW - Polysilane
UR - http://www.scopus.com/inward/record.url?scp=13844280417&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=13844280417&partnerID=8YFLogxK
U2 - 10.1002/qua.20332
DO - 10.1002/qua.20332
AN - SCOPUS:13844280417