Molecular modelling software package

All molecular modeling studies were performed with the multifaceted molecular modeling software package SYBYL (Tripos Associates Inc., St. Louis, MO). 

The Spartan 02 04 molecular modeling software packages were used to predict the optimized geometry and the NMR spectra. The H-NMR spectra were predicted at the ab initio level using the Hartree-Fock to obtain the equilibrium geometry with the 3-2IG basis set. In a similar manner, we predicted the proton NMR spectra of the absorbed HCl. 

The goal of this section is to introduce the first of the two main methods for generating approximate electronic wave functions for molecules. The methods we describe work well in qualitative descriptions of bonding and are used for that purpose in all branches of chemistry. They also serve as the starting point for sophisticated computer calculations of molecular electronic structure with readily available molecular modeling software packages. 

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