Theoretical insights on Stable Triheteroarylmethyl Radical: Nature, electronic structure, and semiconductor property

L6 center dot HCl center dot 3CH(3)OH crystal was assigned as HL6(+)center dot C1(-)center dot 3CH(3)OH. 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(perpendicular to) = 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.