Within WWW.COMCHEM.DE you can find calculated and visualized melecular structures. The calculations of molecular structures and properties are carried out by using modern quantumchemical - (ab initio-, DFT-, semi-empirische-) and molecular mechanic methods.
Structures were determined with SPARTAN 5.0 on a SILICON GRAPHICS OCTANE at the INSTITUT OF ORGANIC CHEMISTRY of the UNIVERSIY OF HAMBURG and with a HEWLETT PACKARD V-CLASS ENTERPRISE SERVER V2250 at the REGIONAL COMPUTER CENTRE of the UNIVERSITY OF HAMBURG.
Molecular properties as electronic structures were calculated on the HP V-CLASS too, using the programms GAUSSIAN 98 and SPARTAN 5.0 . Therefor I used density functional methods.
The calculated 3D - structures were used for making high quality pictures, where the programm POV-RAY was used for. The with POV-RAY made animations and pictures were calculated out of the 3D data, determined by SPARTAN 5.0 (VRML, pdb). They are useful for understanding the chemical structures.
To view VRML files, you need a plugin for your browser (Cosmo Player). Please download it here:
To view pdb - files, you need a plugin for your browser (Cosmo Player). Please download it here: