Structure Data of Free Polyatomic Molecules
892
C10H19ClNOP
ED, ab initio and DFT
calculations
3,5-Di-t-butyl-2-chloro-2,3-dihydro-[1,3,2]oxazaphosphole
2-Chloro-3,5-bis(1,1-dimethylethyl)Cl
2,3-dihydro-1,3,2-oxazaphosphole
O P
H 3C
H 3C
H 3C
ra
P–Cl
P–O
P–N
C–O b)
C(4)=C(5)
N–C(4)
N–C(7)
Δ(N–C) c)
C–C(methyl)
C(5)–C(8)
Δ(C–C) d)
C–H
Å a)
2.177(6)
1.657(10)
1.698(15)
1.392(27)
1.348(16)
1.398(13)
1.474(13)
0.072(39)
1.557(5)
1.510(5)
0.036 e)
1.091(5)
θa
O–P–N
P–N–C(4)
C–N–C b)
C(5)=C(4)–N
C(4)=C(5)–O
P–O–C b)
O–P–Cl
N–P–Cl
P–N–C(7)
C(4)=C(5)–C(8)
N–C–C(methyl)
C–C–C(methyl)
C(methyl)–C–C(methyl) b)
τ1 f )
τ 2 g)
τ 3 h)
N
CH3
CH3
CH3
deg a)
94.5(12)
108.7(19)
121.7(21)
112.2(28)
115.0(23)
108.8(15)
99.1(10)
101.1(8)
129.6(11)
134.6(24)
109.3(8)
109.3(8)
109.6(8)
8.4(16)
139.9(30)
120.3(131)
Local C3v symmetry was assumed for the methyl and t-butyl groups. The molecule was
found to have a P-envelope conformation with the axial orientation of the P–Cl bond.
The temperature of the measurements was 60 °C.
a
) Three times the estimated standard errors.
) Dependent parameter.
c
) rα[N–C(7)] – rα[N–C(4)].
d
) rα[C–C(methyl)] – rα[C(5)–C(8)].
e
) Assumed at the value from MP2/6-31G**
and B3PW91/6-31G** calculations.
f
) Torsional angle O–P–N–C(4).
g
) Torsional angle C(9)–C(7)–N–P.
h
) Torsional angle C(10)–C(8)–C(5)=C(4).
b
Naumov, V.A., Dakkouri, M., Ziatdinova, R.N., Oberhammer, H.: Mendeleev Commun.
(1999) 225.
Landolt-Börnstein
New Series II/28D
C1