Fig. 5: Structure and dynamics of MCNB 1.
a, The structure of 1 was optimized at the B3LYP/6-31G(d) level of theory, whereby the butoxy groups were replaced by methoxy groups. b, Aromatic region of the 1H NMR spectra of 1 in 1,1,2,2-tetrachloroethane-d2 at 25 °C and at 140 °C. c, Snapshots of the DFTB-MD simulation of (25,25)MCNB (carbon, red or blue; hydrogen, white). For the details, see Supplementary Video 1).
