A New Definition of Localization and Delocalization Energy in Conjugated Hydrocarbons.
スポンサーリンク
概要
- 論文の詳細を見る
In this paper, we present a new method to define localization and delocalization energy in hydrocarbons. It leads to clarify the hidden mechanism of the formation of a chemical bond. The meaning of the line drawn in the chemical structure is revealed. The electrons spread over the whole molecule in the picture of the molecular orbital method. However, our method suggests quite interesting behavior of the electrons, i.e. the electrons act very locally in forming a chemical bond. The electrons in benzene delocalize to obtain the extra stability. This fact is simply explained in classical chemical structure theory by drawing two Kekule structures. Our method enables us to calculate the delocalization energy. Thus, the characteristic behavior of the electrons in benzene can be explained. The importance of the long-range bond orders is clarified. By drawing the lines based on the bond orders, we can visualize where the localization or the delocalization interaction of the electrons occurs in a molecule. Therefore, we can estimate how much the electrons delocalize in the hexagon and which hexagon resembles benzene.
- 高山自動車短期大学の論文
- 2002-01-31
著者
関連論文
- A New Method to Localize the MO at the Partial Structure in Conjugated Hydrocarbons by Using a Unitary Transformation.
- A New Definition of Delocalization Energy for the Hexagons in Conjugated Hydrocarbons
- A New Definition of Localization and Delocalization Energy in Conjugated Hydrocarbons.
- A New Definition of Local Aromaticity
- A New Interpretation on Frontier Theory : dedicated to the late Kenich FUKUI
- A New Method to Draw Partial Structures in a Molecule
- A New Definition of Chemical Structure for Conjugated Systems