Electronic and Geometric Structures of Paramagnetic Diazadiene Complexes of Lithium and Sodium.
Haleh H HaeriRamesh DuraisamyNicole HarmgarthPhil LiebingVolker LorenzDariush HinderbergerFrank T EdelmannPublished in: ChemistryOpen (2018)
The electronic and molecular structures of the lithium and sodium complexes of 1,4-bis(2,6-diisopropylphenyl)-2,3-dimethyl-1,4-diazabutadiene (Me2DADDipp) were fully characterized by using a multi-frequency electron paramagnetic resonance (EPR) spectroscopy approach and crystallography, together with density functional theory (DFT) calculations. EPR measurements, using T1 relaxation-time-filtered pulse EPR spectroscopy, revealed the diagonal elements of the A and g tensors for the metal and ligand sites. It was found that the central metals in the lithium complexes had sizable contributions to the SOMO, whereas this contribution was less strongly observed for the sodium complex. Such strong contributions were attributed to structural specifications (e.g. geometrical data and atomic size) rather than electronic effects.
Keyphrases
- density functional theory
- solid state
- high resolution
- molecular dynamics
- single molecule
- blood pressure
- electronic health record
- single cell
- computed tomography
- human health
- mass spectrometry
- energy transfer
- risk assessment
- electron microscopy
- image quality
- molecular docking
- deep learning
- climate change
- artificial intelligence
- data analysis
- electron transfer