An Attempt to Estimate the Charge Distribution in Sigma-Bond Systems

A classical inductive-effect model has been utilized in an attempt to estimate the change distribution in relatively complicated σ-bond systems. It is assumed that the formal charge on an atom is given as a vectorial sum of the polarities of the bonds attached to that atom and, further, that each bond induces a constant fraction of its own polarity in all of its neighboring bonds. Significance of the model has been tested for several model compounds which permit the closed-form solutions for the distributions of the internally self-consistent bond polarities. The model has been applied to the calculations of the charge distributions in alkanes, ｫ-alkyl halides and hydrated metallic ions ; the results are found to be compatible with observations

Theoretical study of current-voltage characteristics of carbon nanotube wire functionalized with hydrogen atoms

A functionalized single-walled carbon nanotube (SWCNT) of a finite length with a ring-like hydrogenation around its surface is designed toward fabrication of a molecular field-effect transistor (FET) device. The molecular wire thus designed is equipped with a quantum dot inside, which is confirmed by theoretical analysis for electronic transport. In particular, the current-voltage (I–V) characteristics under influence of the gate voltage are discussed in detail