Table 1 The calculated energy(E) of all structures.

From: A novel approach to study the structure-property relationships and applications in living systems of modular Cu2+ fluorescent probes

No.

Ring-close form (C)

Ring-open form (O)

ΔE (Kcal/mol)

Total Energy (a.u.)

Total Energy (a.u.)

1

−1802.3177

−1802.2962

13.5098

2

−1841.6321

−1841.6095

14.2351

3

−1998.8926

−1998.8673

15.8898

4

−4373.1169

−4373.0969

12.5093

5

−2006.8251

−2006.8018

14.6411

6

−1916.8454

−1916.8230

14.0357

7

−1841.6329

−1841.6110

13.7240

8

−1841.6377

−1841.6160

13.6003

9

−1841.6383

−1841.6162

13.8344

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