Molecular Structure and Internal Rotation Potential of Dimethylphenylphosphine, According to Gas-Phase Electron Diffraction Data and Quantum-Chemical Calculations |
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Authors: | V P Novikov S Samdal L V Vilkov |
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Institution: | (1) Moscow State University, Moscow, Russia;(2) Oslo University, Oslo, Norway |
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Abstract: | Geometric parameters of dimethylphenylphosphine molecule were determined by gas-phase electron diffraction using a dynamic model in which the rotation of the PMe2 group is treated as large-amplitude motion. Refinement of the structural parameters and parameters of the potential function was performed taking into account the geometry relaxation on the basis of HF/6-311++G** calculations. The internal rotation potential has a single minimum at 0° ( is the angle between the bisector of the MePMe angle and the phenyl ring plane) and may be described by the function of the form V() = 0.5V
2(1 - cos2), where V
2 = 0.38±0.36 kcal mol-
1. The data obtained are compared with those for related molecules. Steric effects affect the geometry of the phenylphosphine molecule more significantly than does p- interaction. |
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