Internal Rotation of Disilane and Related Molecules:a Density Functional Study

Details Internal Rotation of Disilane and Related Molecules:a Density Functional Study Internal Rotation of Disilane and Related Molecules:a Density Functional Study

2002-07-23

arxiv.org/abs/cond-mat/0207554v1

Physics

Condensed Matter

Materials Science

LATeX file, 7 figures, uses elsart.cls, natbib, graphicx

Scientific paper

10.1016/S0009-2614(03)00255-0

DFT calculations performed on Si_2H_6, Si_2F_6, Si_2Cl_6, and Si_2Br_6 are reported. The evolution of the energy, the chemical potential and the molecular hardness, as a function of torsion angle, is studied. Results at the DFT-B3LYP/6-311++G** level show that the molecules always favor the stable staggered conformations, with low but significant energy barriers that hinder internal rotation. The chemical potential and hardness of Si_2H_6 remains quite constant as the sylil groups rotate around the Si-Si axis, whereas the other systems exhibit different degrees of rearrangement of the electronic density as a function of the torsion angle. A qualitative analysis of the frontier orbitals shows that the effect of torsional motion on electrophilic attack is negligible, whereas this internal rotation may generate different specific mechanisms for nucleophilic attack.

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