3-CHLOROTHIOPHENE

Computer Structures and Graphics

Computer Structures and Graphics

Introduction

Most of the Universe consists of matter and energy. Energy is the capacity to do work. Matter has mass and occupies space. All matter is composed of basic elements that cannot be broken down to substances with different chemical or physical properties. Elements are substances consisting of one type of atom, for example Carbon atoms make up diamond, and also graphite. Pure (24K) gold is composed of only one type of atom, gold atoms. Atoms are the smallest particle into which an element can be divided. The ancient Greek philosophers developed the concept of the atom, although they considered it the fundamental particle that could not be broken down. Since the work of Enrico Fermi and his colleagues, we now know that the atom is divisible, often releasing tremendous energies as in nuclear explosions or (in a controlled fashion in) thermonuclear power plants.

3-Chlorothiophene is oxidized to form a conducting electro active polymer (CEP), with the best conductivity when it is created from a-a' linkages. In polypyrroles, the mechanism of polymerization involves the formation of radical cations which react with another monomer to develop the polymeric structure (Figure 1).

Shirani IL Beigi and Jameh-Bozorghi Chemistry Central Journal 2011 5:13 doi:10.1186/1752-153X-5-13Figure 1. Polymerization of 3-Chlorothiophene (where R = H or a substituent).

The objective of the present research is to study electronic and structural properties of all 3-Chlorothiophene s (shown in Figure 2) and their radical cations using DFT-B3LYP and DFT-UB3LYP methods.

Shirani IL Beigi and Jameh-Bozorghi Chemistry Central Journal 2011 5:13 doi:10.1186/1752-153X-5-13Figure 2. All possible mono-, di-, tri- and tetra3-Chlorothiophene s studied in this work.

Spin-Distribution Analysis

Electropolymerization process for each molecular radical cation is obtained from a-a' (C2-C5) linkages, so it can be said that in a compound, the greater spin density in Positions C3 ...