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Full-Text Articles in Computational Chemistry
Isolating The Electronic Effects Of Systematic Twist In Highly Substituted Aromatic Hydrocarbons Using Density Functional Theory, Grace Tully, Emily A. Jarvis
Isolating The Electronic Effects Of Systematic Twist In Highly Substituted Aromatic Hydrocarbons Using Density Functional Theory, Grace Tully, Emily A. Jarvis
Honors Thesis
Density functional theory (DFT) was employed to investigate dodecaphenyltetracene as well as similar molecules containing differing backbone lengths and electron withdrawing groups with interest in manipulating the twist to lower the LUMO level for increased electron mobility. Optimization and frequency time-independent calculations followed by time-dependent (TD-DFT) energy calculations were performed at the B3LYP/G-311G level of theory to analyze electronic trends as a result of increased backbone length and consequently distorted end-to-end molecular twist. These calculations demonstrate a linear relationship with negative slope between the estimated HOMO-LUMO, fundamental, and optical gaps as a function of the number of fused rings along …
Development Of Nonorthogonal Wavefunction Theories And Application To Multistate Reaction Processes., Emily Kempfer
Development Of Nonorthogonal Wavefunction Theories And Application To Multistate Reaction Processes., Emily Kempfer
Electronic Theses and Dissertations
Many prominent areas of technological development rely on exploiting the photochemical response of molecules. An application of particular interest is the control of molecular switches through a combination of different external stimuli. However, despite significant advances in theoretical approaches and numerous cases of successful application of theory, simulating photochemical reactions remains a computational challenge. Theoretical methods for describing excited states can be broadly divided into single-reference response methods and multireference methods. Single reference methods provide reliable semiquantitative results for single excitations. However, these methods cannot describe double-excited states, systems with strongly correlated ground states, or regions of degeneracy on the …