The structure and spectra of 1,1-bis(trimethylsilylethynyl)-cyclopropane: a priori calculated force field and vibrational effects |
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Authors: | M Træ tteberg,L.S KhaikinO.E Grikina,S.I KozhushkovA de Meijere |
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Affiliation: | a Department of Chemistry, Norwegian University of Science and Technology (NTNU), N-7491 Trondheim, Norway b Department of Chemistry, Moscow State University, Moscow 119899, Russian Federation c Institut für Organische Chemie der Georg-August-Universität Göttingen, Tammannstrasse 2, D-37077 Göttingen, Germany |
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Abstract: | The molecular structure of 1,1-bis(trimethylsilylethynyl)cyclopropane has been studied by the gas electron diffraction method, by vibrational spectroscopic methods and by ab initio calculations at the RHF and MP2 levels. A scaled quantum-chemical force field was used for band assignment in the experimental IR (4000-100 cm−1) and Raman (4000-200 cm−1) spectra. The root-mean-square vibrational amplitudes and harmonic shrinkage corrections were calculated taking into account non-linear relations between Cartesian and internal vibrational coordinates at the level of first-order perturbation theory (h1) and with the use of the traditional scheme (h0). |
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Keywords: | 1,1-Bis(trimethylsilylethynyl)cyclopropane Gas-phase electron diffraction Quantum-chemical calculations Structure Spectral analysis |
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