Physical Sciences and Mathematics Commons^™

Construction Of Accurate Molecular Models Using Laser Stereolithography And Determination Of Nmr Spectra For Amiloride Hydrochloride And Its Free Base, Ana Deborah Ofsievich

Theses

Accurate molecular models were constructed by a rapid prototyping process, called stereolithography. This process uses a computer-controlled laser to cure and solidify a photosensitive liquid polymer. Using a computer-aided design (CAD) program, spheres of appropriate van der Waals or CPK radii were drawn and placed in the three dimensional CAD space, in accordance with the atomic coordinates obtained from quantum mechanical calculations and from neutron diffraction data. These design data were used to drive the stereolithography system where the models were built in the same shape as the CAD image. The models built for the purpose of this work consisted …

The Application Of Stereolithography To The Creation Of Molecular Models Of Amiloride And Its Analogues, Thomas John Busanic

Theses

Stereolithography, a process by which a computer-guided Ultraviolet (UV) laser is applied onto a liquid monomer resin to form a solid polymer, was used to create solid models of amiloride and two of its analogues. The Cartesian coordinates used as input for the orientation of each atom in a molecule were calculated using ab initio molecular orbital theory. Since the structures of the molecules are calculated in this fashion, they represent a more accurate representation of the molecules than that provided by standard molecular modeling kits.

The original purpose of this work was to assist a blind chemist in appreciating …