Physical Sciences and Mathematics Commons^™

Molecular Modeling Of Para-Benzyne And A Series Of Push-Pull [14]-Pyridoannulenes, Evan B. Wang

Honors Theses

Molecular modeling is vital for gaining insight into experimental results and discovering molecular properties not yet characterized by experiment. Depending on the type of molecule under investigation, certain methods will yield more accurate and revealing answers. In the first project, a state-averaged, multireference complete active space (CAS) approach was used for the determination of the vertical excitation energies of valence and Rydberg states of para-benzyne. Orbitals were generated with a 10- and 32-state averaged multiconfigurational self consistent field (MCSCF) approach. Electron correlation was included using multireference configuration interaction with singles and doubles (MR-CISD), including Pople correction for size extensivity (MR-CISD+Q), …