Is there a future for topological analysis in experimental charge-density research?

Abstract

Topological analysis using Bader and co-worker's Atoms in Molecules theory has seen many applications in theoretical chemistry and experimental charge-density research. A brief overview of successful early developments, establishing topological analysis as a research tool for characterizing intramolecular chemical bonding, is provided. A lack of vision in many `descriptive but not predictive' subsequent studies is discussed. Limitations of topology for providing accurate energetic estimates of intermolecular interaction energies are put into perspective. It is recommended that topological analyses of well understood bonding situations are phased out and are only reported for unusual bonding. Descriptive studies of intermolecular interactions should have a clear research focus.

Electronic structure of two isostructural `paddle-wheel' complexes: a comparative study

“…The values of the BCP electron density BCP and Laplacian r 2 BCP are sensitive indicators of the quality of the bond. Nevertheless, the electron density description in terms of AIM analysis should take into account the warnings presented in the recently published review papers (Dittrich, 2017;Macchi, 2017). We agree that AIM results should be carefully compared with three-dimensional distribution of electron density and with the literature as well.…”

The future of topological analysis in experimental charge-density research

“…The descriptors enable finer classifications and could be used sensibly (e.g. to illustrate phenomena) or abused, as criticized by Dittrich (2017). Noteworthy, over-description or over-classification is a defect of modern science in general, and in particular of many fields of physics, chemistry and crystallography.…”

“…In his article, Dittrich (2017) commented that while the topological analysis dominates the current research in experimental charge density, the actual degree of novelty of such investigations is in fact scarce, which justifies the question in the title of his communication: 'is there a future of topological analysis in experimental charge-density research? '.…”

Topological analysis of chemical bonding in the layered FePSe3 upon pressure‐induced phase transitions

“…[1,2] Due to the progress in quantum chemistry calculations, the method has gained popularity and finds numerous applications in studies of organic and inorganic compounds. [3][4][5][6][7][8][9][10][11][12][13][14][15] In particular, the method helps to identify changes in chemical bonds and mechanisms of phase transitions under high pressure. [16][17][18][19][20][21][22][23][24][25][26] At the same time, the use of topological analysis for the understanding of bonding in layered compounds is not numerous.…”