The software suite ChemOffice Profesional is now available to IU South Bend faculty and staff. It can be downloaded and installed on personal computers from IUware. It houses an array of software, but most interesting to students will be the components ChemDraw and Chem3D.
ChemDraw allows users to draw high-quality two-dimensional molecular structures in skeletal form. It can compute simple properties such as molecular mass and elemental composition, but also has a wide range of stored information about existing compounds such as their melting and boiling points. ChemDraw can also determine the IUPAC name of compounds (see below left - please click on photo for higher resolution) and likewise produce the structure given the name. It can even predict NMR spectra for compounds (see below right - please click on photo for higher resolution), which will surely aid students of organic chemistry to test their ability to interpret and predict NMR spectra.
Chem3D allows a two-dimensional structure from ChemDraw to be visualized and manipulated in three dimensions. Bond lengths and bond angles are predicted based on average empirical data, but better estimates of these properties and many others can be obtained from built-in molecular modelling capabilities. Chem3D even interfaces with quantum mechanical software to allow Hartree-Fock and density functional calculations. We interfaced with GAMESS to produce the image above of one of two HOMO for benzene. (Paradox = How can you have two HOMOs?)
