Mechanism of interaction of a flavone derivative with halides: Basis set dependence of the theoretical results

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• 作者：Moloy Sarkar ; Anunay Samanta
• 关键词：Flavone derivative ; Fluoride signaling ; Density functional study ; Basis set dependence
• 刊名：Journal of Molecular Structure: THEOCHEM
• 出版年：2008
• 出版时间：30 August 2008
• 年：2008
• 卷：863
• 期：1-3
• 页码：111-116
• 全文大小：922 K

文摘

Density functional calculations have been carried out with a view to obtain an understanding of the mechanism of the fluoride-selective signaling behavior of a flavone-based chemosensor. Parameters such as the initial geometry and basis set are found to be important factors in predicting the mechanism of the signaling event. It is shown that the calculations employing a higher basis set comprising diffused and polarization functions do not always lead to results that are meaningful.