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Issue 46, 2012
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Reliable predictions of unusual molecules

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Quantum chemistry can today be employed to invent new molecules and investigate their properties and chemical bonding. However, the predicted species must be viable in order to be synthesized by experimentalists. In this perspective article we describe the technology of reliable theoretical predictions and show how understanding of chemical bonding in studied chemical systems could help to design new molecular structures. We also provide a short overview of successfully predicted and already produced (in some cases) planar hypercoordinate species to demonstrate that the consistent theoretical prediction of viable molecules with unusual structures and properties is now a reliable tool for exploring new, yet unknown molecules, clusters, nanomaterials and solids.

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The article was received on 16 Aug 2012, accepted on 15 Oct 2012 and first published on 16 Oct 2012

Article type: Perspective
DOI: 10.1039/C2CP42877F
Citation: Phys. Chem. Chem. Phys., 2012,14, 15943-15952
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    Reliable predictions of unusual molecules

    A. S. Ivanov and A. I. Boldyrev, Phys. Chem. Chem. Phys., 2012, 14, 15943
    DOI: 10.1039/C2CP42877F

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