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Figure 3
Motif interaction energies for dimers containing one or two molecules in the endo-nitrito metastable form, compared with the ground-state dimers (Table 2[link]). The crystal structure at 100 K was used for all computations. For numerical data see the supporting information. GS-MS denotes that the first molecule is in the ground state and the second molecule is in the excited state; the first molecule is always the left one as shown in Fig. 2[link] (except for S1 and N2, which are symmetric motifs).

Volume 7| Part 6| November 2020| Pages 1188-1198
ISSN: 2052-2525