アロマティック性とトポロジーの変化による膨張したポルフィリンにおける導電性の切り替え

Thijs Stuyver¹, Mickael Perrin^2,3, Paul Geerlings¹

¹Department of General Chemistry (ALGC), Vrije Universiteit Brussel (VUB) , Pleinlaan 2, 1050 Brussels, Belgium.

Journal of the American Chemical Society

|January 2, 2018

まとめ

拡張されたポルフィリンは,その電子特性と芳香性を変化させ,分子スイッチとして作用する. これらのスイッチは,トポロジーとアロマティック性に基づいて調節可能な伝導率を持つ分子電子の可能性を示している.

科学分野:

分子電子
超分子化学
オーガニックの電子機器

背景:

拡張されたポルフィリンは調節可能なπ結合トポロジーを示している (Möbius,Hückel,twisted-Hückel).
これらのトポロジカルな変化は,電子特性と芳香性に影響を及ぼします.
拡張されたポルフィーリンは電子機器の分子スイッチとして有望である.

研究の目的:

膨張したポルフィリンのトポロジーと芳香度の変化に基づいて伝導性スイッチの実現可能性を評価する.
多様なトポロジーと芳香度を持つ膨張ポルフィリンの電子輸送特性を研究する.
3つのレベルの分子スイッチとしてこれらの分子の可能性を探求します

主な方法:

グリーンの機能形式主義を利用した.
密度関数理論を用いて計算した.
様々な拡張ポルフィリン構成とゴールドコンタクトの電子輸送をシミュレートした.

主要な成果:

マクロサイクルアロマティック性と接続性は,伝送機能と局所電流に大きな影響を及ぼします.
ハーケルの芳香性は,電極が縦に並べられたとき,単一分子交差点の伝導性を高めます.
量子干渉によるフェルミレベル近くの伝達が低下している.
モビウスの芳香構造は伝導性が低く,電流は分子回転を避けています.

結論:

拡張されたポルフィリンは効率的な3レベル分子スイッチとして機能します
レドックスとトポロジーの相互変換により,高いオン/オフ比率 (低バイアスで103まで) が可能になる.
この発見は,分子伝導性における芳香性と結合性の重要な役割を強調しています.

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