. Author manuscript; available in PMC: 2021 Jun 29.

Published in final edited form as: J Am Chem Soc. 2018 Jan 23;140(5):1663–1673. doi: 10.1021/jacs.7b09453

Table 2.

Δ_CSA values for ¹³CO₂ in Zn₂(dobpdc) at 298 K from MD simulations and NMR spectroscopy (Sample 1).

Method	Pressure / mbar	Δ_CSA / ppm	Δ_CSA / Δ_CSA,solid

MD	750	−51.4	0.24
	1000	−51.5	0.25
	7500	−54.9	0.26
NMR	625	−6.5	0.03
	1010	−8.7	0.04
	2026	−12.1	0.06