Analysis of the VROA signals of helical heptasilanes using an atomistic approach

V. Liégeois, O. Quinet, B. Champagne, J. Haesler, G. Zuber, W. Hug

Research output: Contribution to journalArticle

5 Downloads (Pure)

Abstract

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.
Original languageEnglish
Pages (from-to)309-316
Number of pages8
JournalVibrational Spectroscopy
Volume42
Issue number2
DOIs
Publication statusPublished - 24 Nov 2006

Fingerprint Dive into the research topics of 'Analysis of the VROA signals of helical heptasilanes using an atomistic approach'. Together they form a unique fingerprint.

  • Projects

    Development of the ISCF Center

    CHAMPAGNE, B., VIGNERON, J., DERYCKE, I., FRIPIAT, J., Lambin, P., SCHIEVEKAMP, I., Vercauteren, D., Wautelet, F. & WOUTERS, J.

    1/01/9531/12/12

    Project: Research

    Equipment

  • Student Theses

    A vibrational Raman Optical Activity study of helical oligomers

    Author: Liégeois, V., 2006

    Supervisor: Champagne, B. (Supervisor)

    Student thesis: DEA typesDEA in Chemistry

    Elaboration of quantum chemistry methods for predicting and interpreting vibrational Raman optical activity: applications to helical structures

    Author: Liégeois, V., 19 Jun 2008

    Supervisor: Thiry, P. (Jury), Verbiest, T. (External person) (Jury), Hug, W. (External person) (Jury), Ruud, K. (External person) (Jury), Su, B. L. (Jury) & Champagne, B. (Supervisor)

    Student thesis: Doc typesDoctor of Sciences

    Cite this