|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
OPF3 |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Oxygen |
|
|
|
Nuclear
Quadrupole Coupling Constants |
|
|
|
in Trifluorophosphine Oxide |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Table 1.
17O nqcc in OPF3
(MHz). |
|
|
|
|
|
|
|
eQq |
|
|
|
|
|
|
Experimental [1] |
- 3.717(20) |
|
|
|
|
|
|
Calculated |
|
|
|
B1B95/6-311++G(3df,3p) |
- 3.901 |
|
|
B1LYP/6-311++G(3df,3p) |
- 3.906 |
|
|
B3LYP/6-311++G(3df,3p) |
- 3.918 |
|
|
MP4(SDQ)/6-311++G(3df,3pd) |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Molecular Structure, ro [2] |
OP = 1.437 Å |
|
|
|
|
|
|
PF = 1.522 Å |
|
|
|
|
|
|
FPF = 101.14o |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
[1] E.R.Bittner, J.Matos, K.W.Hillig II, and
R.Kuczkowski, Z.Naturforsch. 42a,1415(1987). |
|
|
[2] R.H.Kagann, I.Ozier, and M.C.L.Gerry,
J.Mol.Spectrosc. 71,281(1978). |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
SPF3 |
OPCl3 |
SPCl3 |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Table of Contents |
|
|
|
|
|
Molecules/Oxygen |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
OPF3.html |
|
|
|
|
|
|
Last
Modified 30 Sept 2004 |
|
|
|
|
|
|
|
|
|
|