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 language | English |
|---|---|
| Pages (from-to) | 295-313 |
| Number of pages | 19 |
| Journal | Journal of Molecular Structure |
| Volume | 559 |
| Issue number | 1-3 |
| DOIs | |
| State | Published - Jan 7 2001 |
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All Science Journal Classification (ASJC) codes
- Structural Biology
- Organic Chemistry
- Physical and Theoretical Chemistry
- Spectroscopy
- Atomic and Molecular Physics, and Optics
Cite this
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. / Traetteberg, M.; Khaikin, L. S.; Grikina, O. E.; Liebman, J. F.; Hulce, Martin.
In: Journal of Molecular Structure, Vol. 559, No. 1-3, 07.01.2001, p. 295-313.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Structure, spectra, and intramolecular motions of 1,4-bis(trimethylsilyl)-1,3-butadiyne
T2 - An electron diffraction study using the results of spectral analysis based on scaled quantum-chemical force field for calculating vibrational effects
AU - Traetteberg, M.
AU - Khaikin, L. S.
AU - Grikina, O. E.
AU - Liebman, J. F.
AU - Hulce, Martin
PY - 2001/1/7
Y1 - 2001/1/7
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=0035819272&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0035819272&partnerID=8YFLogxK
U2 - 10.1016/S0022-2860(00)00709-2
DO - 10.1016/S0022-2860(00)00709-2
M3 - Article
VL - 559
SP - 295
EP - 313
JO - Journal of Molecular Structure
JF - Journal of Molecular Structure
SN - 0022-2860
IS - 1-3
ER -