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

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

ISBN-10: 3319290207

ISBN-13: 9783319290201

ISBN-10: 3319290223

ISBN-13: 9783319290225

This is the 1st edited quantity that includes vital frameworks, Hückel and quantum chemical topological analyses. The participants, which come with an array of lecturers of foreign contrast, describe contemporary functions of such topological the way to a variety of fields and themes that supply the reader with the present cutting-edge and provides a flavour of the wide variety in their potentialities.

Show description

Read Online or Download Applications of Topological Methods in Molecular Chemistry PDF

Best chemistry books

New PDF release: Principles and Applications of Asymmetric Synthesis

Uneven synthesis continues to be a problem to working towards scientists because the desire for enantiomerically natural or enriched compounds maintains to extend. over the past decade, a large number of literature has been released during this box. rules and purposes of uneven Synthesis consolidates and evaluates the main valuable methodologies right into a one-volume source for the ease of practising scientists and scholars.

Download e-book for iPad: Chemie didaktik. Diagnose und Korrektur von by Hans-Dieter Barke

Unterrichtsplaner gingen lange davon aus, dass Schüler kaum eigene Vorstellungen in den Unterricht mitbringen. Fachdidaktische Erhebungen zeigen allerdings, dass Kinder und Jugendliche sehr wohl eigene Ideen zu Natur und Alltag haben. Chemiedidaktiker ermöglichen erfolgreiches Lernen, indem sie diese diagnostizieren.

Additional resources for Applications of Topological Methods in Molecular Chemistry

Sample text

A non-exhaustive list of quantum mechanical functions that have hitherto been partitioned includes the electron density ρ(r) (the analysis of which started with Ref. [19]), its Laplacian ∇2ρ(r) (started off with Refs. [20, 21] and studied for the first time in terms of the full topology in Refs. [13, 22, 23]), the nuclear potential Vnuc(r) (studied [24] already in 1980 but the first elaborate and self-contained study [10] appeared only 30 years later), the electron localization function (ELF) [25] (started with Ref.

It cannot be written as “V” because this symbol is reserved for potential energy only and the atomic “self-energy” [40] also contains kinetic energy, which is well-defined for a topological atom, as clearly argued above. Broadly speaking, Eintra features in (and indeed may control) rotation barriers, steric hindrance, the anomeric effect, the gauche effect or other stereo‐ electronic effects. We note that in typical potentials, such as the Lennard-Jones potential, repulsion is formulated as an inter-atomic effect, whereas within QCT, steric “interaction” is a mono-atomic property.

8). In a private communication, Roald Hoffmann spontaneously pointed out that the HH interaction is something new to him and that there is some BB bonding in B2H6 is easier to understand. The latter assertion followed from his explanation of a MO diagram.

Download PDF sample

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


by Kevin
4.1

Rated 4.92 of 5 – based on 47 votes