The selective deprotection protocol of cyanoethyl-protected tetrathiafulvalene thiolates is explained by DFT calculations on isomeric dithiolates; the minimum energy conformation of the 2,3-dithiolate (3) is non-planar and lies 34.6 kcal mol−1 higher in energy than that of the 2,6-dithiolate (trans-5).
S. B. Nielsen and M. B. Nielsen, New J. Chem., 2001, 25, 769 DOI: 10.1039/B100893P
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