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- W2799660486 abstract "The molecular structure of axial and equatorial conformer of the 1�bromo�1�silacyclohexane molecule, CH 2 (CH 2 CH 2 ) 2 SiH-Br, as well as thermodynamic equilibrium between these species are investi� gated by means of gasphase electron diffraction and quantum chemistry on the MP2(full)/SDBAUGcc� PVTZ level of theory. It is revealed that according to electron diffraction data, the compound exists in the gas� phase as a mixture of conformers possessing the chair conformation of the sixmembered ring and C s symme� try and differing in the axial and equatorial position of the Si-Br bond (ax. = 80(5) mol %, eq. = 20(7) mol %) at 352 K, that corresponds to the value of A = ( - ) = -0.82(32) kcal/mol. It is found that observed data agree well with theoretical ones. Using Natural Bond Orbital (NBO) analysis it is revealed that axial con� former of 1�bromo�1�silacyclohexane molecule is an exam ple of the stabilization of the form that is unfavor� able from the point of view of steric effects and effects of conjugations. It is concluded that stabilization is achieved due to electrostatic interactions." @default.
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- W2799660486 date "2012-01-01" @default.
- W2799660486 modified "2023-10-03" @default.
- W2799660486 title "Molecular Structure and Conformational Preferences of 1Bromo1silacyclohexane, CH 2 (CH 2 CH 2 ) 2 SiH-Br, As Studies by GasPhase Electron Diffraction and Quantum Chemistry 1" @default.
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