Table of Contents
Advances in Chemistry
Volume 2014, Article ID 737480, 9 pages
http://dx.doi.org/10.1155/2014/737480
Research Article

Space Group Approximation of a Molecular Crystal by Classifying Molecules for Their Electric Potentials and Roughness on Their Inertial Ellipsoid Surface

Rocasolano Institute, CSIC, Rodriguez Ayuso 6, 28022 Madrid, Spain

Received 29 June 2014; Accepted 26 September 2014; Published 16 October 2014

Academic Editor: Sailaja Krishnamurty

Copyright © 2014 Jose Fayos. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Abstract

In order to predict the most probable space group where a molecule crystallizes, it is assumed that molecular shape and electric potential distribution on the molecular surface are the main factors or predictors. However, to compare and classify molecules by these two factors seems to be very difficult for in general such different objects. Thus, in order to compare molecules, they are reduced to their inertial ellipsoid in which surface 26 equally spaced points were chosen where a roughness factor and an electric potential due to all atomic charges of the whole molecule are calculated. By this procedure, different molecules encoded by these two predictor vectors can be compared and classified, showing that molecules that crystallize in the same space group have more similar predictor vectors. This result opens the possibility to predict the more probable spatial group associated with a molecule.