Structure Data of Free Polyatomic Molecules
729
MW
C6H7NNe
r0
Rcm
a' b)
c' b)
R⊥ d)
Å
3.434(3)
0.177(5)
3.429(3)
3.413(3)
Atom
C(1)
C(2)
C(3)
C(4)
C(5)
C(6)
H(2)
H(3)
H(4)
H(5)
H(6)
N
H(7)
H(8)
Ne
cm e)
cr f)
a0 [Å]
1.1093
0.5837
–0.4560
–0.9850
–0.4560
0.5837
0.9914
–0.8542
1.7905
–0.8542
0.9914
2.1549
2.9050
2.9050
–1.9537
0.4252
0.0621
Aniline – neon (1/1)
Benzenamine – neon (1/1)
(weakly bound complex)
θ0
a
β )
|ϕ | c)
b0 [Å]
0.1936
–0.2758
–1.2044
–1.6769
–1.2044
–0.2758
0.0883
–1.5601
–2.3964
–1.5601
0.0883
1.1275
1.1160
1.1160
2.0343
–0.4425
–0.7417
deg
91.62(8)
2.95(8)
Cs
(effective symmetry class)
(large-amplitude motion)
NH2
. Ne
c0 [Å]
0.0
1.2062
1.2023
0.0
–1.2023
–1.2062
2.1400
2.1446
0.0
–2.1446
–2.1400
0.0
0.6628
–0.6628
0.0
0.0
0.0
The structural analysis leads to a most probable structure with the rare gas atom in anti
position. It is on the side of the lone pair and shifted away from the nitrogen with respect to
the center of mass of aniline.
a
) See figure for the definition.
) Coordinates of the Ne in the principal axis system of aniline.
c
) Angle between the c' axis of aniline and Rcm.
d
) Normal distance between the Ne and the aromatic ring.
e
) Center of mass of aniline.
f
) Center of the phenyl ring of aniline.
b
Consalvo, D., Storm, V., Dreizler, H.: Chem. Phys. 228 (1998) 301.
Storm, V., Dreizler, H., Consalvo, D.: Chem. Phys. 237 (1998) 395.
Landolt-Börnstein
New Series II/28D