Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5417563 | Journal of Molecular Structure: THEOCHEM | 2008 | 6 Pages |
Abstract
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.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Moloy Sarkar, Anunay Samanta,