Predictive Synthesis

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File Embargoed Until: (2022-07-02)
Date
2021-07-02
Authors
Kovnir, Kirill
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Altmetrics
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Ames Laboratory
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Chemistry
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Abstract

Current solid state synthesis intrinsically involves a multidimensional space which is challenging to parametrize and predict. The diversity of extended structures comes from the diversity of basic properties of elements of the Periodic system which may exhibit a variety of bonding modes. The fundamental challenges of prediction of the preparative outcome are further complicated by practical synthetic issues. Current development in computational and experimental methods calls for collaborative efforts to make solid state synthesis more predictable. This Perspective discusses several steps in this direction, including integration of predictions of synthetic conditions with new structure predictions, widespread in situ studies to obtain a panoramic view of the reaction mechanism, and the creation of a synthetic database to properly document all synthetic efforts, including the unsuccessful ones.

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Elements, Precursors, Biological databases, Chemical reactions, Diffraction
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