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シンクロトロン赤外線顕微鏡と周期的密度関数理論の計算で曲った分子結晶の構造的混乱を検知する

Ljupčo Pejov¹, Manas K Panda², Taro Moriwaki³

¹Institute of Chemistry, Faculty of Natural Sciences and Mathematics, Ss. Cyril and Methodius University , MK-1000 Skopje, Macedonia.

Journal of the American Chemical Society

|January 12, 2017

まとめ

この研究では赤外線光譜とコンピューターモデリングを組み合わせた新規の手法で曲った結晶を分析しましたこのテクニックは,分子レベルの構造変化と振動的なシフトを明らかにします.

科学分野:

固体化学
スペクトロスコーピー
コンピューティング用材料科学

背景:

曲った結晶の微分分析は,単位細胞の方向性が異なるため,困難です.
結晶の曲線の分子メカニズムを理解することは材料科学にとって極めて重要です

研究の目的:

プラスチック的に曲げられた結晶の構造変化を分析する方法を開発し,検証する.
単細胞変形と分子内パラメータとスペクトル変化を相関させる.

主な方法:

シンクロトロン放射を用いた空間的に解明されたマイクロフォーカス赤外線スペクトロスコーピー
周期密度関数理論 (DFT) の計算
プラスチックの折りたたみを受けたヘクサクロルベンゼン単体結晶の分析

主要な成果:

組み合わせたスペクトル学的および計算的アプローチは,スペクトル的なシフトを正確に予測します.
壁効果のような観測傾向が再現され,格子膨張と圧縮の洞察が得られます.
定量化された振動シフト (cm−1) は単位細胞の膨張/収縮 (Å) と角形変形 (°) と相関する.

結論:

この方法は,曲った結晶を分析するための屈折の制限を克服します.
これは,様々な屈折刺激 (機械的,光化学的,熱的) に適用可能な一般的アプローチを提供します.
結晶の変形とそのスペクトル学的影響に関する詳細な分子レベルの情報を提供します.

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