Atomic sizes from atomic interactions

Ganguly, P.

doi:10.1016/j.molstruc.2009.05.008

Cited by 4 publications

(2 citation statements)

References 22 publications

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“…, is an atom-specific size characteristic of the free atom. 13,14 The sizes, r nZ c , are consistent with the transferability condition m ¼ 0 for the chemical potential where attractive and repulsive contributions cancel each other. 13,15,[21][22][23] The universal m ¼ 0 condition for the chemical potential is maintained in the molecule for its position of rest in a given environment.…”

Section: Intermolecular Contact Atomic Distancessupporting

confidence: 67%

“…In this paper we pursue essentially the same Aufbau arguments but using mechanical real-space models based on estimates 6 of n-polar and van der Waals sizes which are themselves obtained from core atomic sizes 13 that Scheme 2 have been derived theoretically using a new paradigm. 14 The advantage of this approach is that one can potentially set up a priori (or at least quantitatively understand ex post facto) the way a crystal is structured or controlled by molecular packing without requiring information on the total energy of the system at any time. The viability of energy-minimized structure may then be analyzed in terms of the real-space algorithm but, by doing so, the very energy minimization procedure really becomes redundant.…”

Section: The Aufbau Principlementioning

confidence: 99%

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Long-range synthon Aufbau modules (LSAM) in crystal structures: systematic changes in C₆H_6−nF_n(0 ≤ n ≤ 6) fluorobenzenes

Ganguly

Desiraju

2010

CrystEngComm

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We discuss the assembly of a three-dimensional molecular crystal in terms of short-range supramolecular synthons that spontaneously organize themselves according to Aufbau principles into long-range geometries characteristic of the molecules themselves. For this purpose we have examined the systematic changes in the known crystal structures of a family of fluorobenzenes, C 6 H 6Àn F n , where 0 # n # 6. Crystal assembly is initiated by forming long-range synthon Aufbau modules (LSAM) that carry the imprint of the synthons. For example, when 1 # n # 5 the short-range synthons use H/F interactions to form the LSAMs. In the n ¼ 0 and n ¼ 6 compounds, the synthons are H/C and F.C interactions, respectively. The LSAMs are usually one-dimensional. In this study we show that these 1D LSAMs assemble into 2D quasi-hexagonal close-packed layers. The 3D crystal structure is obtained from the various kinds of close-packing known for these 2D layers. The final stages of this 1D / 2D / 3D assembly seem to be more influenced by the packing of LSAMs than by any other factor. In these final stages, there may not be so much influence exerted by the stronger short-range synthons. We discuss the evolution of these fluorobenzene crystal structures in terms of putative LSAMs and the purely geometric relationships between the n and (6 À n) compounds that can thus be expected. Such particle-hole pairs show structural similarities. Our discussion is quantified by the interpretation of intermolecular distances in terms of atomic sizes and with qualitative predictions of magnetic model systems.

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