Structure, spectra, and intramolecular motions of 1,4-bis(trimethylsilyl)-1,3-butadiyne: An electron diffraction study using the results of spectral analysis based on scaled quantum-chemical force field for calculating vibrational effects

M. Traetteberg, L. S. Khaikin, O. E. Grikina, J. F. Liebman, M. Hulce

Research output: Contribution to journalArticle

8 Scopus citations

Abstract

The molecular structure of 1,4-bis(trimethylsilyl)-1,3-butadiyne has been studied by the gas electron diffraction method and by ab initio calculations at the RHF and MP2 levels. A scaled quantum-chemical force field was used to interpret the vibrational spectra. The root-mean-square vibrational amplitudes and harmonic shrinkage corrections were calculated taking into account non-linear relations between Cartesian and internal vibrational co-ordinates at the level of first-order perturbation theory (h1) and with the use of the traditional scheme (h0). The total energies of the D3d and D3h conformers differ by about 1 cal mol-1 (0.4 cm-1) which implies virtually free internal rotation. It has been shown that the flexibility of the linear fragment in (CH3)3Si-C≡C-C≡C-Si (CH3)3 has increased considerably compared to that in (CH3)3Si-C≡C-Si(CH3)3.

Original languageEnglish (US)
Pages (from-to)295-313
Number of pages19
JournalJournal of Molecular Structure
Volume559
Issue number1-3
DOIs
StatePublished - Jan 7 2001

All Science Journal Classification (ASJC) codes

  • Analytical Chemistry
  • Spectroscopy
  • Organic Chemistry
  • Inorganic Chemistry

Fingerprint Dive into the research topics of 'Structure, spectra, and intramolecular motions of 1,4-bis(trimethylsilyl)-1,3-butadiyne: An electron diffraction study using the results of spectral analysis based on scaled quantum-chemical force field for calculating vibrational effects'. Together they form a unique fingerprint.

  • Cite this