Table 1 Calculated reaction energies for the 1,2-migration of metallaaromatics to its nonaromatic analogues based on Fig. 1B.

From: Probing the Origin of Challenge of Realizing Metallaphosphabenzenes: Unfavorable 1,2-Migration in Metallapyridines Becomes Feasible in Metallaphosphabenzenes

Complex(1′)

M

E

L1

L2

PR(2′)

1a′

Ru−

N

Cl

Cl

35.1 (36.7)

1b′

Ru−

P

Cl

Cl

−1.4 (−0.4)

1c′

Os−

N

Cl

Cl

54.6 (56.7)

1d′

Os−

P

Cl

Cl

10.4 (10.5)

1e′

Ru

P

Cl

PH3

−2.6 (−2.4)

1f′

Ru

P

Cl

CO

−8.7 (−9.7)

1g′

Os

P

Cl

PH3

7.8 (7.1)

1h′

Os

P

Cl

CO

1.8 (1.3)

1n′

Ru

P

H

PH3

−18.9 (−20.3)

1o′

Os

P

H

PH3

−5.4 (−7.2)

1p′

Ru

P

Me

PH3

−26.9 (−28.9)

1q′

Os

P

Me

PH3

−13.6 (−14.6)

  1. The relative Gibbs free energies at 298 K and electronic energies (in parentheses) are given in kcal mol−1.
Back to article page