Published Paper Details:

Recent years have seen an increase in the number of people doing theoretical chemistry. This increase has been facilitated by the development of computer software which is increasingly easy to use. Computational chemistry is used when a mathematical method is sufficiently well developed that it can be automated for implementation on a computer. Very few aspect of chemistry can be computed exactly, but almost every aspect of chemistry has been described in qualitative or approximate quantitative computational scheme. Often a qualitative or approximate computation can give useful insight into chemistry if we understand what it tells us and what it doesn't. In this study, Geometric optimization of some Schiff bases were done using computational methods - Molecular mechanics (MM+) and semi empirical methods (PM3). The software used is HYPERCHEM. The geometric parameters were calculated and the results thus obtained were compared with x-ray crystallographic results. The parameters were comparable.