One alternative to silicon-based electronic technologies is the utilization of molecular-based materials.  The low production cost and open-air stability make them a suitable candidate. One of these possible substitutes involves the use of both off-metal and organometallic pyridazine derivatives.  Characterization and analysis of these organometallics used in the synthesis of novel heterocycles furthers the understanding of their potential applications and use in conducting materials. Here we examine a variety of 5,6-fused cyclopentadienyl derivatives and their viability in helping synthesize heterocyclic-based materials for electronic devices.   To understand the potential application of these molecules, experimental and theoretical calculations on their molecular structure and electronic and vibrational characteristics were performed. Experimental vibrational spectra from IR and NMR analysis used to characterize the compound were compared to calculated values.  The theoretical spectra and optimization were calculated using the APF-D hybrid DFT with 6-311+G(2d,p) as basis sets for Hydrogen, Nitrogen, Sulfur, and Oxygen. For the corresponding tricarbonyl rhenium complexes, an SDD basis set was employed.  In addition, the first-order hyperpolarizability(β), HOMO and LUMO orbitals were computed. The hyperpolarizability allows for a useful comparison between electronic structure and the Non-Linear Optical (NLO) response.  NLO properties are critical in many optical applications like modulation, memory and switching.  The electronic properties were further studied using Natural Bonding Orbitals (NBOs) with PBEPBE and a SDD basis for the complexes and all other atoms used a cc-pVTZ basis set.  These calculations along with the HOMO and LUMO orbitals allow for the study of the charge density, bonding orbitals, and electrostatic potential mapping, which gives insight into possible bonding sights and charge distribution for the molecules. The calculated total b value for the rhenium complex was 8.49x10<sup>-30</sup> esu.  This value is similar in value to urea (a common standard) which indicates that this molecule could be suitable for NLO applications.

Properties of fused-ring pyridazine structures for electronic materials applications

ACS Spring Meeting 2021

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.