The foremost provider of electronic structure simulation software designed to model a broad range of molecular systems and chemical reactions and mechanism, including ones which are difficult or impossible to observe experimentally. The Gaussian program is used by chemists, physicists, and engineers worldwide to study complex problems in established and emerging areas of chemical and ...

Software for prediction NMR spectra, internal databases of NMR spectra. ACD/NMR provides the ability to calculate chemical shifts and, where appropriate, coupling constants for a variety of chemical structures.

1H Chemical Shift Prediction This application uses chemical shift substituent constants to predict the chemical shift for a proton in your compound. Only aliphatic shifts are available. Choose a functional group and then a substitution type for each substituent. The diagram below will help you determine the substitution type for your substiutents. Several examples are available. First, pick a ...

MEX/MEXICO THE McMASTER PROGRAMS FOR EXCHANGE LINESHAPES INTRODUCTION MEXICO and MEX are programs to calculate the lineshapes of exchanging systems with and without scalar coupling. They are intended to provide a simple way of comparing calculated and experimental lineshapes, so that accurate rate measurements can be made. The programs are an implementation of the theory described in (1). MEX ...

HyperNMR--A priori prediction of one-dimensional NMR spectra. HyperNMR brings significant new chemistry to the desktop in an easy to use form. ...