Abstract
L6·HCl·3CH3OH crystal was assigned as HL6+·Cl−·3CH3OH. Calculations on radical L6, oxidized cation L6+, reduced anion L6−, and protonated radical HL6+ favour a L6+ nature rather than HL6+. Spin and charge distributions of L6+ explain its stability. Calculated g tensors for L6 and HL6+ of g⊥ = 2.0031 and g// = 2.0024 correspond well with other carbon radicals such as methyl radical (2.0025). The much larger experimental g tensors of 2.0130 and 2.0105 are questionable. L6 is predicted to be good ambipolar semiconductor with balanced hole and electron mobilities showing potential applications as OLED and solar cell.
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