Molecular electrostatics

Article Abstract:

Electrostatic approximations are a more simplified, yet accurate and faster method to describe molecular interactions than quantum mechanics, especially for polar and large molecules. In electrostatic approximations, charge densities of the isolated molecules are calculated by quantum mechanics or some other approximation method. The unperturbed charge densities are then used to calculate interaction energy and its dependence on the partners' relative positions using conventional methods. The role of electrostatics in electrostatic catalysis and molecular recognition is discussed.

Research, Quantum theory, Quantum mechanics, Electrostatics

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Molecular loops and belts

Article Abstract:

The chemistry of conjugated loop- and belt-like molecules, which possess an unusual arrangement of conjugated [pi] systems whose p orbitals align parallel to the molecular plane, is reviewed. The experimental synthesis of molecular loops and belts have shown that cage structures derived from fullerene frameworks, which fix the [pi] systems, play a crucial role in stabilizing the otherwise elusive conjugated [pi] systems such as trannulenes and cyclophenacenes.

Cyclodextrins, Oligomers

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Heterofullerenes

Article Abstract:

A complete and up-to-date evaluation of the chemistry and physics of heterofullerenes by taking an example of functional derivatives of azafullerenes is presented. The enormous structural diversity of heterofullerene chemistry offer access to new and unknown heterofullerenes containing other elements such as thiafullerenes, oxafullerenes, borafullerenes and other elementafullerenes as either closed- or open-shell molecules.

Aromatic compounds, Azo compounds, Structure

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