A New Method to Localize the MO at the Partial Structure in Conjugated Hydrocarbons by Using a Unitary Transformation.

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概要

• 論文の詳細を見る

• In this paper, we present a new method to visualize a characteristic feature of the partial structure in conjugated hydrocarbons by using a unitary transformation. Because of the large stability, benzene is the most interesting molecule among hydrocarbons. Therefore, we focus on the benzene as a partial structure and analyze the stability of the hexagon in conjugated hydrocarbons. A new method to obtain localized molecular orbitals (MOs) at the hexagon is proposed. With these localized MOs, we can visualize the stability of the hexagon by drawing the lines based on the value of the bond orders between the sites.

• 高山自動車短期大学の論文
• 2004-01-31

著者

• 桜井 克典

  理論化学

関連論文

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• 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

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