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. 2022 Nov 1;87(22):15159–15165. doi: 10.1021/acs.joc.2c01660

Table 2. Bond Lengths (in Å) and Angles (in deg) for the Electronic Ground (S0) and Excited State (S1)a.

  N···X bond length (R, [Å])
 N···X–C bond angle (α, [deg])
complex R(S0) R(S1) R(S1)-R(S0) α(S0) α(S1)
C6F5Br/D 2.8290 2.7164 –0.1126 174.22 179.94
C6F5I/D 2.8057 2.6827 –0.1230 179.74 179.66
a

Geometry optimizations were performed at the MN15/aug-cc-pVDZ(PP) level of theory.