The rotational barrier in ethane
نویسندگان
چکیده
منابع مشابه
The rotational barrier in ethane: a molecular orbital study.
The energy change on each Occupied Molecular Orbital as a function of rotation about the C-C bond in ethane was studied using the B3LYP, mPWB95 functional and MP2 methods with different basis sets. Also, the effect of the ZPE on rotational barrier was analyzed. We have found that σ and π energies contribution stabilize a staggered conformation. The σ(s) molecular orbital stabilizes the staggere...
متن کاملTheoretical analysis of the rotational barrier of ethane.
The understanding of the ethane rotation barrier is fundamental for structural theory and the conformational analysis of organic molecules and requires a consistent theoretical model to differentiate the steric and hyperconjugation effects. Due to recently renewed controversies over the barrier's origin, we developed a computational approach to probe the rotation barriers of ethane and its cong...
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für Naturforschung in cooperation with the Max Planck Society for the Advancement of Science under a Creative Commons Attribution 4.0 International License. Dieses Werk wurde im Jahr 2013 vom Verlag Zeitschrift für Naturforschung in Zusammenarbeit mit der Max-Planck-Gesellschaft zur Förderung der Wissenschaften e.V. digitalisiert und unter folgender Lizenz veröffentlicht: Creative Commons Namen...
متن کاملThe rotational barrier of ethane and some of its hexasubstituted derivatives in terms of the forces acting on the electron distribution.
A novel and alternative explanation of the rotational barrier of ethane and several hexasubstituted derivatives, CX3CX3 (X = H, F, CH3, Cl, Br), is suggested based on the evaluation of the properties of the electron distribution. The forces exerted on the electron density of the topological atoms making up a molecule, the Ehrenfest forces, are analyzed and, with the help of the virial theorem, ...
متن کاملRotational barrier of a molybdenum-molybdenum quadruple bond.
The synthesis and characterization of molybdenum(II) porphyrin dimers containing unbridged metal-metal quadruple bonds are presented. Variable temperature 300 MHz (1)H NMR studies of meso-substituted derivatives provide novel solution evidence for both the existence of quadruple bonds and for a barrier to rotation about the metal-metal bonds in these complexes. The activation energy for this ro...
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ژورنال
عنوان ژورنال: Journal of Chemical Education
سال: 1962
ISSN: 0021-9584,1938-1328
DOI: 10.1021/ed039p466