“Design” in Chemical Synthesis—An Illusion?

Jansen, Martin; Schön, J. Christian

doi:10.1002/anie.200504510

Cited by 109 publications

(63 citation statements)

References 47 publications

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“…Quite obviously, there must be some gain in binding energy, as compared to the same ensemble of unbonded atoms, and moreover, the equilibrium geometry is typically associated with a minimum in binding energy. Since this holds true for each chemical compound capable of existence, and since one can move from one minimum to another by modifying the structures (polymorphs), or exchanging, adding or removing atoms, one easily arrives at the concept of a landscape of (binding)energy [1,[11][12][13][14][15][16][17] with the minima associated with stable configurations, cf. Fig.…”

Section: The Energy Landscape Conceptmentioning

confidence: 99%

The energy landscape concept and its implications for synthesis planning

Jansen

2014

Pure and Applied Chemistry

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Synthesis of novel solids, in a chemical sense, is one of the spearheads of innovation in materials research. However, such an undertaking is substantially impaired by lack of control and predictability. We present a concept that points the way towards rational planning of syntheses in solid state and materials chemistry. The foundation of our approach is the representation of the whole material world, i.e., the known and not-yet-known chemical compounds, on an energy landscape, which implies information about the free energies of these configurations. From this it follows at once that all chemical compounds capable of existence (both thermodynamically stable and metastable ones) are already present in virtuo in this landscape. For the first step of synthesis planning, i.e., the identification of candidates that are capable of existence, we computationally search the respective potential energy landscapes for (meta)stable structure candidates. Recently we have extended our techniques to finite temperatures and pressures and calculated phase diagrams, including metastable manifestations of matter, without resorting to any experimental pre-information. The conception developed is physically consistent, and its feasibility has been proven. Applying appropriate experimental tools has enabled us to realize, e.g., elusive Na 3 N, including almost all of its predicted polymorphs, many years after the predictions were published.

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Section: The Energy Landscape Conceptmentioning

confidence: 99%

The energy landscape concept and its implications for synthesis planning

Jansen

2014

Pure and Applied Chemistry

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“…Unlike organic chemistry, within the realms of inorganic solid state materials, not only is it difficult to evolve a rational route to synthesis, [1] it is virtually impossible to define a target compound for synthesis. Within the specific and limited context of polytypism in layered materials, this difficulty was sought to be mitigated by the recently proposed structural synthon approach.…”

Section: Introductionmentioning

confidence: 99%

DFT Study of Polymorphism in Al(OH)₃: A Structural Synthon Approach

Nagendran

Periyasamy

Kamath

2015

Zeitschrift anorg allge chemie

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Abstract. All the known polymorphs of Al(OH) 3 comprise a stacking of charge neutral layers having the composition [Al 2/3 ᮀ 1/3 (OH) 2 ] (ᮀ: cation vacancy) and designated by the symbol P. Employing a single Al(OH) 3 layer (layer group p12 1 /a1) as a structural synthon, the energy profile computed for the translations of P and P (P: mirror image of P) layers relative to each other within a bilayer model, not only show minima corresponding to the four known polymorphs of Al(OH) 3 but also predict three new polymorphs with energy minima at the stacking

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“…[4] Thus, to produce interesting MOF materials, more creative approaches to their preparation are critical and urgent. [5] The extent of those creative approaches and how achievable their results currently remain a challenge and will require considerable imagination. [4,6] Herein we employ a useful net-to-net intersecting strategy [3i] for the assembly of three new MOFs from anionic benzene-1,2,4,5-tetracarboxylate (btec), neutral 5,5Ј-bipyr-tural diversities between the two types of MOF architectures can be attributed to the coordination geometry preference of the metal ions (square planar for Cu II and Ni II and tetrahedral for Zn II ).…”

Section: Introductionmentioning

confidence: 99%