Table 1 Selected bond lengths (Å) and dihedral angles at different temperatures of CARH and CAR.

From: Normal & reversed spin mobility in a diradical by electron-vibration coupling

 

CARH

CAR

Bond (Å)

—

130 K

200 K

250 K

290 K

340 K

r1

1.377(1)

1.245(4)

1.240(2)

1.239(3)

1.242(4)

1.238(4)

r2

1.413(2)

1.477(5)

1.477(3)

1.481(3)

1.475(4)

1.483(4)

r3

1.392(2)

1.357(4)

1.356(2)

1.351(3)

1.358(4)

1.358(4)

r4

1.389(2)

1.428(5)

1.420(2)

1.421(3)

1.416(4)

1.414(4)

r5

1.484(1)

1.433(4)

1.436(2)

1.440(3)

1.478(3)

1.449(3)

r6

1.398(2)

1.417(5)

1.429(2)

1.422(3)

1.390(3)

1.419(4)

r7

1.388(2)

1.364(4)

1.362(3)

1.358(4)

1.390(3)

1.366(4)

r8

1.387(2)

1.403(5)

1.395(3)

1.393(4)

1.390(3)

1.379(5)

r9

1.424(1)

1.393(4)

1.391(2)

1.400(3)

1.430(3)

1.426(4)

r10

1.252(2)

1.300(4)

1.288(3)

1.285(3)

1.257(4)

1.253(4)

Dihedral (°)

CARH

CAR

Θ

8.76

5.78

6.81

7.38

8.96

8.36

α

11.54

−0.87

−0.39

0.21

1.15

0.01

  1. The dihedral angles Θ and α are those involved in the twisting of phenoxyl rings and in the bicycle pedal motion of the central azo group of CAR.
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