Applications of Topological Methods in Molecular Chemistry by Remi Chauvin, Christine Lepetit, Bernard Silvi, Esmail

By Remi Chauvin, Christine Lepetit, Bernard Silvi, Esmail Alikhani

This is the 1st edited quantity that includes very important frameworks, Hückel and quantum chemical topological analyses. The participants, which come with an array of teachers of overseas contrast, describe contemporary purposes of such topological ways to quite a few fields and themes that supply the reader with the present cutting-edge and provides a flavour of the big variety in their potentialities.

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A pivotal question is: can QTAIM and hence QCT extract a Lewis diagram from a given molecular wave function? A very recent study, published [70] in 2013, set out to answer precisely this question, and the AB answer is yes. It is possible by inspecting motives in calculated Vexch values, and AB this 2013 work systematically investigated Vexch values, for all atom-atom interactions in 31 small covalent molecules (including ions) and 3 van der Waals AB , complexes. A. Popelier AB Fig. 8 A ball-and-stick diagram of diborane, B2H6, endowed with numerical values of ÀVxc in kJmol−1.

Routine crystallography only uses local parts of a system’s electron density, namely those at the core of each atom, from which crystallography determines each nuclear position. High-resolution crystallography [11] goes further and collects data on the valence electron density with an eye on measuring chemical features such as bonds and lone pairs. From the 1970s onwards this was done by introducing an artificial reference electron density, which was subtracted from the target electron density, in order to eliminate the huge electron density peaks near the nuclei.

62]) for the “magic point charge” that accurately reproduces the molecular electrostatic potential, even if that point charge is then just a mathematical number without any connection to the physical process of charge transfer. We believe that the atomic monopole is primarily a measure of charge transfer; at long range this monopole becomes increasingly representative of the electrostatic potential that this atom generates. Applying the Laplace multipole expansion leads to AB Velec ¼ X TlA lB mA mB QlA mA QlB mB ð2:13Þ lA lB mA mB where Q‘m represents the m-th component of a rank ‘ atomic multipole moment, while T is a purely geometrical interaction tensor.

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