Comparison of the Molecular Dynamics of C_𝟕𝟎 in the Solid and Liquid Phases

Table 1

Average values for the calculated tensor components, chemical shift anisotropies, and the chemical shift tensor (CST) orientation of carbons in C₇₀.

Carbon	𝜎𝑥𝑥 (ppm)	𝜎𝑦𝑦 (ppm)	𝜎𝑧𝑧 (ppm)	Δ𝜎  (ppm)	𝜃  (degrees)
1	−33.56	−0.97	162.06	179.32	13.94
2	−24.35	0.04	164.65	176.81	51.99
3	−32.24	3.04	165.95	180.55	62.15
4	−22.30	−2.62	167.19	179.65	72.88
5	−8.62	11.56	181.77	180.30	90.00