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

• The experimentally proposed position of proton is proved to be not correct. • L6 backbone is more likely to exist in L6+ form instead of radical. • Systematically g tensors calculations for L6 / HL6+ show experimental EPR result is questionable. • L6·HCl·3CH 3 OH crystal reassigned as L6+·Cl−·3CH 3 OH. • Balanced hole/electron reorganization energy/mobility make L6 good ambipolar semiconductor. L6·HCl·3CH 3 OH crystal was assigned as HL6+·Cl−·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 ⊥ = 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. [ABSTRACT FROM AUTHOR]