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. Author manuscript; available in PMC: 2015 Mar 1.
Published in final edited form as: Chem Sci. 2013 Dec 10;5(3):1008–1014. doi: 10.1039/C3SC53181C

Table 1.

Calculated NICS(1)a values for rings A–D of IDTs 7a'–7d', [1,2-b]IF 3' and s-indacene 9

entry A B C D
3' 2.42 3.18 −6.80 na
7a' 7.89 11.01 −4.55 na
7b' 9.51 13.54 −4.25 −9.09
7c' 7.79 10.72 −4.37 na
7d' 12.04 16.11 −4.93 −8.37
9 12.91 15.41 na na
a

DFT (B3LYP/6-311G**)