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 alternatives involves the use of both off-metal and organometallic cyclopentadienyl pyridazine derivatives.  Characterization and analysis of these organometallics used in the synthesis of fused-ring pyridazines furthers the understanding of their potential applications and use in conducting materials. Here we examine Mn and Re derivatives and their viability in helping synthesize pyridazine-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 are calculated using the APF-D hybrid DFT with 6-311+G(2d,p) as basis sets for Hydrogen, Nitrogen, Sulfur, Oxygen, and Manganese. For the Rhenium, a 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.  The NLO is important in many optical applications like modulation, memory and switching.  The electronic structure was further studied using Natural Bonding Orbitals (NBOs) with PBEPBE and a SDD basis for Rhenium 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 Re was 2.55x10<sup>-</sup>30 esu and for Mn was 3.70x10<sup>-30</sup> esu.  This value is similar in value to urea (a common standard) which indicates that these molecules could both be suitable for NLO applications.

Fused ring heterocycle structures for electronic materials applications

ACS Spring 2022

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