Structure Data of Free Polyatomic Molecules
845
C8H10ClN2P
ED, ab initio
calculations
rh1 a)
P–Cl
P–N
N–C(m)
N–C(7a)
C(7a)–C(3a)
C(7)–C(7a)
C(6)–C(7)
C(5)–C(6)
C(7)–H
C(6)–H
C(m)–H
C(m)–H'
C(m)–H''
2-Chloro-2,3-dihydro-1,3-dimethyl-1H-1,3,2Cs assumed
benzodiazaphosphole
2-Chloro-1,3-dimethyl-1H-1,3,2-benzodiazaphospholine
2-Chloro-1,3-dimethyl-1,3,2-benzodiazaphospholine
Å b)
2.183(5)
1.698(4)
1.454(6)
1.411(4)
1.405(3)
1.383(3)
1.403(3)
1.387(3)
1.068(4)
1.069(4)
1.076(4)
1.080(4)
1.078(4)
θh1 a)
N–P–Cl
N–P–N
P–N–C(m)
C(7a)–N–C(m)
P–N–C(7a)
N–C(7a)–C(3a)
N–C(7a)–C(7)
C(3a)–C(7a)–C(7)
C(7a)–C(7)–C(6)
C(7)–C(6)–C(5)
C(7a)–C(7)–H
C(6)–C(7)–H
C(7)–C(6)–H
C(5)–C(6)–H
ϕ c)
φ d)
N–P–N–C(m)
C(3a)–C(7a)–N–C(m)
C(7)–C(7a)–N–C(m)
Cl–P–N–C(m)
Cl–P–N–C(7a)
P–N–C(m)–H
P–N–C(m)–H'
P–N–C(m)–H''
deg b)
103.0(4)
89.1(3)
124.8(4)
120.3(5)
112.3(2)
110.3(1)
129.2(3)
120.5(2)
119.0(4)
120.5(2)
124(2)
117(2)
117(2)
123(2)
21.3(10)
71.7(5)
177(2)
179(2)
2(2)
80(2)
–82(1)
23(2)
–97(2)
–142(2)
CH3
N
P
N
CH3
The temperature of the measurements was ca. 473 K.
a
) Nonlinear kinematic effects were taken into account.
) Estimated standard errors including a systematic error.
c
) Dihedral angle between the NPN and
NC(7a)C(3a)N planes.
d
) Angle between the P–Cl bond and the NPN plane.
b
Khaikin, L.S., Grikina, O.E., Zhilinskaya, E.A., Zhilinskii, B.I., Vilkov, L.V.: Izv. Akad.
Nauk, Ser. Khim. No.11 (2002) 1860; Russ. Chem. Bull. (Engl. Transl.) 51 No.11
(2002) 2014.
Landolt-Börnstein
New Series II/28D
Cl