Analysis of the VROA signals of helical heptasilanes using an atomistic approach
- Liégeois, Vincent Laboratoire de Chimie Théorique Appliquée, Facultés Universitaires, Namur, Belgium
- Quinet, Olivier Laboratoire de Chimie Théorique Appliquée, Facultés Universitaires, Namur, Belgium
- Champagne, Benoît Laboratoire de Chimie Théorique Appliquée, Facultés Universitaires, Namur, Belgium
- Haesler, Jacques Département de Chimie, Université de Fribourg, Switzerland
- Zuber, Gérard Département de Chimie, Université de Fribourg, Switzerland
- Hug, Werner Département de Chimie, Université de Fribourg, Switzerland
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05.06.2006
Published in:
- Vibrational Spectroscopy. - 2006, vol. 42, no. 2, p. 309-316
English
The VROA signatures of different helical conformers of heptasilane have been analyzed using an atomistic approach. Based on ab initio VROA quantities, the decomposition scheme and its representation under the form of group coupling matrices enable us to highlight the dominant role of the Si atoms for the modes studied. The sum of the contributions from H atoms, on the other hand, is generally negligible, often due to compensations, whereas the heteronuclear Si–H contributions can be important. The dominating VROA signatures are mostly associated with collective wagging, rocking, and twisting motions.
- Faculty
- Faculté des sciences et de médecine
- Department
- Département de Chimie
- Language
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- English
- Classification
- Chemistry
- License
- License undefined
- Identifiers
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- RERO DOC 7839
- DOI 10.1016/j.vibspec.2006.05.026
- Persistent URL
- https://folia.unifr.ch/unifr/documents/300301
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