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The prediction of the crystal packing of organic molecular solids

by Zaniewski, Rebecca Cecily

Abstract (Summary)
Crystal packing is important in many areas of science. Recent interest in nonlinear optical (NLO) properties have increased the need for the prediction of crystal structures. Yet, the prediction of the crystal packing of small organic molecules had eluded scientists until recently. The highly vectorized computer algorithm ICE9 was developed in our laboratory to aid in the prediction of the crystal packing of such molecules. The program has had good success in the past for predicting the crystal packing of saturated and nearly saturated molecules containing only carbon and hydrogen atoms. In this work, the expansion of the program to allow it to predict the packing of structures also containing oxygen atoms is described. The expanded program provided some insight into the packing of molecules containing oxygen atoms. The importance of the electrostatic interactions involving the oxygen atoms, however, somewhat overwhelmed one of the underlying premises of the program: that the dominant crystallizing forces were due to van der Waals forces and not coulombic forces. As a result, the accuracy of the program was not that achieved previously with the saturated carbons; however, the program is still valuable in showing the general packing patterns and in predicting the most likely structures.
Bibliographical Information:

Advisor:

School:Case Western Reserve University

School Location:USA - Ohio

Source Type:Master's Thesis

Keywords:crystal packing organic molecules

ISBN:

Date of Publication:01/01/1995

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