Chemistry Reference
In-Depth Information
3.2 Source Function Description of Simple
and Well-Established Chemical Bonds
This section reviews the use of the SF for studying chemical bond features, starting
from few very simple and well-known chemical bonds. We show how the SF
describes what has been already largely investigated using either the molecular
orbital approach or one of the various available topological tools. As anticipated
earlier, exploring a further method like the SF is primarily justified by its possible
application, on the same ground, to both experimental and theoretical densities, and
second by the reasonable curiosity to inspect whether such a peculiar method is able
to provide any chemical insight.
3.2.1 CH
n
-CH
n
(n
ΒΌ
1-3) Hydrocarbons, B
2
H
6
,BH
3
,BH
3
-PH
3
Figure
2
shows the SF contributions at the bcp for a number of compound with
either increasing covalent bond order (the C-C bonds in the ethane, ethene and
Fig. 2 Percentage source function contributions.
Top
(
from left to right
): ethane, ethene, ethyne,
rp: C-C bcp.
Middle
(
from left to right
): B
2
H
6
(rp: B-H
bridge
bcp), B
2
H
6
(rp: B-H
terminal
bcp), BH
3
(rp: B-H bcp);
Bottom
(
from left to right
): B
2
H
6
(rp: rcp) and BH
3
-PH
3
. The rp position is
indicated by a
black dot
. Each atom
O
is displayed as a
sphere
with volume proportional to the
SF percentage contribution from
O
to the electron density at the shown rp (adapted from Fig. 3
with permission from [
14
].
http://pubs.rsc.org/en/Content/ArticleLanding/2007/FD/b605404h
.
Copyright 2007, The Royal Society of Chemistry (RSC) and from Figs. 4 and 5 with permission
from [
33
])
