Chemistry Reference
In-Depth Information
Table 9 Influence of the environments on the bonding properties of the C-O1 bond of AMCHA
Geom/prop
r(BCP)
l
1
(BCP)
l
2
(BCP)
l
3
(BCP)
g/g
2.55
22.67
20.80
29.76
s/s
2.45
21.26
20.21
26.52
p/p
2.38
20.30
19.93
24.08
20.67
18.91
p/g
2.41
22.03
20.45
19.35
p/s
2.39
22.96
20.07
19.45
c/c
2.36
23.79
Max:min
8.0
11.5
10,0
35,0
p/p:c/c
a
0.9
1.2
2.5
1.2
p/p:p/g
a
1.0
1.8
5.4
9.3
p/p:p/s
a
0.4
0.7
3.0
4.9
p/p:g/g
a
6.6
10.4
4.2
19.1
p/p:s/s
a
2.7
4.5
1.4
9.2
See Table
8
for further details
a
Change with respect to p/p in percent
Table 10 Influence of the environment on the bonding properties of the N-H1 bond of AMCHA
Geom/prop
r(BCP)
l
1
(BCP)
l
2
(BCP)
l
3
(BCP)
g/g
2.19
29.78
29.69
19.81
s/s
2.22
31.48
31.43
19.14
p/p
2.02
28.33
28.20
17.57
27.18
27.13
p/g
2.04
19.38
27.56
27.49
p/s
2.04
18.91
c/c
1.99
27.63
27.59
17.46
Max:min
9.9
4.9
5.0
13.5
p/p:c/c
a
1.5
2.5
2.2
0.6
p/p:p/g
a
1.1
4.2
3.9
9.3
p/p:p/s
a
0.9
2.8
2.6
7.1
p/p:g/g
a
7.6
4.9
5.0
11.3
p/p:s/s
a
9.0
10.0
10.3
8.2
See Table
8
for further details
a
Change with respect to p/p in percent
Table 11 Influence of the environment on the bonding properties of the N-H2 bond of AMCHA
Geom/prop
r
(BCP)
l
l
l
1
2
3
g/g
2.18
29.91
29.80
19.70
s/s
2.22
31.33
31.26
19.32
p/p
2.16
29.69
29.56
19.18
p/g
2.16
29.68
29.62
19.61
p/s
2.16
29.99
29.91
19.20
c/c
2.05
28.34
28.27
18.05
Max:min
8.6
8.5
8.6
8.7
p/p:c/c
a
5.5
4.8
4.6
6.3
p/p:p/g
a
0.1
0.0
0.2
2.2
p/p:p/s
0.2
1.0
1.2
0.1
p/p:g/g
a
1.0
0.7
0.8
2.7
p/p:s/s
a
2.8
5.2
5.5
0.7
See Table
8
for further details
a
Change with respect to p/p in percent
