N. I. Sadova, L. Vilkov, L. Hargittai
Mar 1, 1976
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Influential Citations
26
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Journal
Journal of Molecular Structure
Abstract
The molecular geometries and conformations of benzyl chloride and bromide, C6H5CH2Cl and C6H5CH2Br have been investigated by electron diffraction. The following geometrical parameters (in terms of ra values) were determined, with uncertainties in parentheses, referring to the last significant number C6H5CH2Cl C16H5CH2Br The C-X bonds lengthen in systems C-CH2X and C-CH2X as compared with those in C-CH2X. The experimental data could be approximated equally well with two conformational models. In one the average structures have the angles of rotation around the C-C bond ϕ = 67.5(45)° and 74.2(13)° for the chlorine and bromine derivatives, respectively (ϕ = 0 when the C-X bond is in the plane of the benzene ring), with relatively large torsional amplitudes. The other model has potentials of internal rotation of with V2 = 1.5 and 2 kcal mol−1 for C6H5CH2Cl and C6H5CH2Br, respectively, with a minimum at ϕ = 90° and relatively smaller vibrational amplitudes.