Issue 10, 2014

Multilevel topological description of molecular packings in 1,2-benzothiazines

Abstract

A new method for description of molecular networks and packings is proposed and implemented into the program package TOPOS. It is shown that the method is most effective in combination with the multilevel analysis of intermolecular interactions in terms of molecular Voronoi polyhedra. The method was applied to 82 1,2-benzothiazine derivatives, 11 of which we have synthesized for the first time. As a result, we have determined the main transformation routes of underlying nets, i.e. the nets of molecular centroids, at different levels of van der Waals interaction and found the most important topologies that play a key role in these routes. The method can help to create databases of topological properties of molecular packing (second-level databases) from crystallographic databases (first-level databases); this is an important step to develop predictable expert systems in materials science.

Graphical abstract: Multilevel topological description of molecular packings in 1,2-benzothiazines

Supplementary files

Article information

Article type
Paper
Submitted
31 Oct 2013
Accepted
25 Nov 2013
First published
26 Nov 2013

CrystEngComm, 2014,16, 1963-1970

Author version available

Multilevel topological description of molecular packings in 1,2-benzothiazines

F. Aman, A. M. Asiri, W. A. Siddiqui, M. N. Arshad, A. Ashraf, N. S. Zakharov and V. A. Blatov, CrystEngComm, 2014, 16, 1963 DOI: 10.1039/C3CE42218F

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements