Table 2.
Selected structural parameters for the solid‐state (XRD) and the gas‐phase structures (GED or GED+RotC) for methyl nitrate (MN) and fluoromethyl nitrate (FMN). Distances are given in Å and angles in degrees.
|
Parameter |
MN |
FMN |
||
|---|---|---|---|---|
|
|
XRD |
GED+RotC |
XRD |
GED |
|
C‐O |
1.451(1) |
1.425(3) |
1.412(2) |
1.385(3) |
|
O1‐N |
1.388(1) |
1.403(2) |
1.433(2) |
1.454(2) |
|
N‐O2 |
1.204(1) |
1.205(1) |
1.208(2) |
1.190(2) |
|
N‐O3 |
1.212(1) |
1.198(1) |
1.200(2) |
1.185(1) |
|
C‐F |
|
|
1.379(2) |
1.336(2) |
|
C‐O‐N |
113.3(1) |
113.6(3) |
113.3(1) |
115.3(2) |
|
O1‐N‐O2 |
118.5(1) |
116.3(3) |
118.1(1) |
115.1(3) |
|
O1‐N‐O3 |
112.9(1) |
112.3(2) |
111.9(1) |
111.9(11) |
|
O2‐N‐O3 |
128.6(1) |
131.4(4) |
130.1(1) |
133.0(13) |
|
F‐C‐O‐N |
|
|
79.7(1) |
74.7(8) |