Integrating Molecular Modeling into the Inorganic Chemistry Laboratory

An exercise in molecular modeling is described for each of four common undergraduate lab experiments in inorganic chemistry. The molecular orbitals of BF3 and NMe3 are determined and examined as part of the experiment in which these two compounds combine to form an adduct. To accompany the preparation of linkage isomers, an exercise predicts the relative stability of the nitro isomer over the nitrito isomer and determines a possible transition state in the isomerization. The carbonyl stretching frequencies of [1,3,5-CH3(CH3)]Mo(CO)3 are calculated. Also the relative stabilities of eclipsed and staggered ferrocene derivatives are determined.