Table 1 QTAIM metrics at the BCP of 1-Nd, 1-Am, and 1-U*39.

From: Cyclopentadienyl coordination induces unexpected ionic Am−N bonding in an americium bipyridyl complex

 

1-Nd

1-Am

1-U*

 

Nd−Cavg

Nd−N

Am−Cavg

Am−N

U−Cavg

U−N

ρ(r)

0.2071

0.2362

0.2269

0.2625

0.2409

0.2807

δ(r)

0.1349

0.1831

0.1508

0.2260

0.1811

0.2654

V(r)

−461.7

−554.4

−582.2

−759.7

−574.8

−754.5

G(r)

462.9

580.8

560.1

761.5

529.9

736.9

H(r)

1.2

26.3

−22.1

1.8

−45.0

−17.5

H(r)/ρ(r)

7.2

111.4

−95.6

6.7

−185.1

−62.5

OS (M)

3.0

2.7

3.5

  1. The electron density, ρ(r), is given in e Å−3; whereas total (H) energy density in kJ mol−1 Å−3. The delocalization index, δ(r), and integrated oxidation state, OS, are also shown. The latter is obtained as the simple difference between the atomic number of the metal, Z(M), and the localization index, λ(M). Fully detailed metrics can be found in Supplementary Tables 6 and  7.
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