https://www.selleckchem.com/pr....oducts/delamanid.htm
The spin density obtained from the Mulliken spin population analyses of the broken-symmetry (BS) DFT calculations was localized on Ru(2) in 3, while it was delocalized over both Ru(1) and the o-phenylenediamine fragment in 32-. The inter-valence charge-transfer (IVCT) transitions of 2+ and 3 were relatively weaker and occurred at 1680 and 1685 nm, respectively, while 32- exhibited a broader NIR absorption band at 1500-2000 nm. The calculated electronic-coupling parameters (Hab) using the Mulliken-Hush equation for 3 and 2+ ion, respec
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