The goal of this research is to understand how and why some molecular complexes, which refers to any association of two otherwise stable molecules, undergo major changes in structure when their environment changes (e.g. gas phase to solid or solution). In this study, we are concerned with the effects of the halogen substitutes in the complexes of the form: OC–BCl3 (X= F and Cl). Most complexes retain the same structures across a variety of environments, and in this work, we seek those that change (X=F), or in some instances have distinct structures with different bond lengths (X=Cl). Exploration of these complexes involved quantum chemical computations; computer simulations of electron distribution and bonding. From these models, we obtained equilibrium structures, bond energies, and vibrational frequencies. The OC–BCl3 complexes have the potential to bond as OC–BCl3 or CO–BCl3 and either structure can be a long or short bonded complex. Furthermore, we will present preliminary results for low temperature, matrix isolation-IR experiments (which involve trapping the complex at 20K in solid Ar and recording its infrared spectrum). For the complexes, IR data may offer a clear indication of what is complexing in the sample: OC–BCl3, CO–BCl3 or OC–HCl.
