Journal ArticleDOI
Raman and infrared studies supported by ab initio calculations for the determination of conformational stability, silyl rotational barrier and structural parameters of cyclohexyl silane
TLDR
In this paper, the authors used the Raman spectra of liquid and solid cyclohexyl silane, c-C 6 H 11 SiH 3, to assign vibrational frequencies for the chair-axial conformer.About:
This article is published in Journal of Molecular Structure.The article was published on 2006-03-06. It has received 17 citations till now. The article focuses on the topics: Conformational isomerism & Raman spectroscopy.read more
Citations
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Journal ArticleDOI
Conformational Properties of 1-Silyl-1-Silacyclohexane, C5H10SiHSiH3: Gas Electron Diffraction, Low-Temperature NMR, Temperature-Dependent Raman Spectroscopy, and Quantum Chemical Calculations&
Sunna Ó. Wallevik,Ragnar Bjornsson,Ágúst Kvaran,Sigridur Jonsdottir,Ingvar Arnason,Alexander V. Belyakov,A. A. Baskakov,Karl Hassler,Heinz Oberhammer +8 more
TL;DR: The molecular structure of axial and equatorial conformers of 1-silyl-silacyclohexane, C(5)H(10)SiHSiH(3), and the thermodynamic equilibrium between these species were investigated by means of gas electron diffraction, dynamic nuclear magnetic resonance, temperature-dependent Raman spectroscopy, and quantum chemical calculations.
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Conformational properties of 1-fluoro-1-methyl-silacyclohexane and 1-methyl-1-trifluoromethyl-1-silacyclohexane: Gas electron diffraction, low-temperature NMR, temperature-dependent Raman spectroscopy, and quantum chemical calculations
Sunna Ó. Wallevik,Ragnar Bjornsson,Ágúst Kvaran,Sigridur Jonsdottir,Georgiy V. Girichev,Nina I. Giricheva,Karl Hassler,Ingvar Arnason +7 more
TL;DR: In this article, two disubstituted silacyclohexanes, C5H10SiFCH3 (1) and CF3CH3(2), were synthesized and the molecular structure of their axial and equatorial conformers as well as the thermodynamic equilibrium between these species were investigated by means of gas electron diffraction (GED), dynamic nuclear magnetic resonance (DNMR), temperature-dependent Raman spectroscopy, and quantum chemical calculations (CCSD(T), MP2, and DFT methods).
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Conformational stability of chlorocyclohexane from temperature-dependent FT-IR spectra of xenon solutions, r 0 structural parameters, and vibrational assignment
TL;DR: In this article, a variable temperature (55 to −105°C) analysis of the infrared spectra of chlorocyclohexane (c-C6H11Cl) dissolved in liquefied xenon has been carried out.
Journal ArticleDOI
Vibrational spectra, conformations, quantum chemical calculations and spectral assignments of 1-chloro-1-silacyclohexane
Valdemaras Aleksa,Valdemaras Aleksa,Gamil A. Guirgis,Anne Horn,Peter Klaeboe,Richard J. Liberatore,Claus J. Nielsen +6 more
TL;DR: In this paper, the infrared spectra of 1-chloro-1-silacyclohexane have been studied as a vapour and liquid at ambient temperature and as amorphous and annealed crystalline solids at 78-K.
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Conformational energies of silacyclohexanes C5H10SiHMe, C5H10SiH(CF3) and C5H10SiCl(SiCl3) from variable temperature Raman spectra
Thomas Kern,Margit Hölbling,Ana Dzambaski,Michaela Flock,Karl Hassler,Sunna Ó. Wallevik,Ingvar Arnason,Ragnar Bjornsson +7 more
TL;DR: In this paper, the axial/equatorial enthalpy differences for substituted silacyclohexanes C5H10SiCl(SiCl3) were determined from variable temperature vibrational Raman spectra.
References
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Note on an Approximation Treatment for Many-Electron Systems
Chr. Møller,Milton S. Plesset +1 more
TL;DR: In this article, a perturbation theory for treating a system of n electrons in which the Hartree-Fock solution appears as the zero-order approximation was developed, and it was shown by this development that the first order correction for the energy and the charge density of the system is zero.
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Ab initio calculation of force constants and equilibrium geometries in polyatomic molecules
TL;DR: In this article, it is suggested that force constants should be calculated by differentiating the forces numerically, which is numerically more accurate and requires less computation than the customary one of differentiating energy numerically twice.
Journal ArticleDOI
Natural localized molecular orbitals
Alan E. Reed,Frank Weinhold +1 more
TL;DR: The method of natural localized molecular orbitals (NLMOs) as discussed by the authors is an extension of the previously developed natural atomic orbital (NAO) and natural bond orbital (NBO) methods, and uses only the information contained in the one particle density matrix.
Journal ArticleDOI
Conformational analysis—CI
TL;DR: In this paper, it was concluded that the gauche-butane interaction has been incorrectly interpreted as to origin, and that the relationship between methyl groups is not the cause of the relative instability of gauche conformations.
Journal ArticleDOI
Ab initio vibrational Raman and Raman optical activity spectra
TL;DR: In this paper, an ab initio method for vibrational Raman optical activity (VROA) spectral predictions is presented, and further developments that are desired for routine VROA predictions are pointed out.