Chemistry Reference
In-Depth Information
Table 13.1
The list of ionic liquids (ILs), being of ecotoxicological interest, worked for the present bondonic analysis; for each IL compound there are listed:
their identification code by Chemical Abstract Service ID/CAS (Bremen University Data Base
2014
; Chemical topic
2014
); the evaluated LogEC
50
for their
action on acetylcholinesterase (AChE) enzyme (Torrecilla et al.
2009
), the computed, within AM1 (HyperChem
2002
), for the anion-cation distance employed for
bondonic radius of action (X
bond
), the IL polarizability to be considered jointly with heat of formation (E
heat
) into Eq. (13.28), and along to binding energy (E
bond
)
into Eq. (13.12) to produce the bondon quantum level indices solution {n
v
/
bondon
} along the predicted bondonic information as the bondon-to-electron mass
ς
m
,
bondon-to-light velocity
ς
v
, bondon-to-electron charge
ς
e
, and the bondonic life time vs. bonding spectral fluctuation time
t
B
, through employing the basic formulas
(13.29)-(13.33), respectively; the spectral IL-bondon's identification
{
n
v
,
E
v
,
Dv
,
Dυ
}
is given and depicted following the actual Raman-IR algorithm (see text for
details), while the molecular 3D-orbital distribu
tion is also given for the immediately below level of the identified bondon (
B
) in the Raman-IR algorithm
Anion-Cation
Distance (Å)
Polarizability
(Å
3
)
-E
heat
(kcal/mol)
-E
bond
(kcal/mol)
No.
Name
Chemical formula
(structure weight, D)
(ID Code / CAS no.)
Ecotoxicity: log
10
EC
50
on AChE systems
m
B
v
B
e
B
t
t
{n
v/bondon
};
E
v
(eV);
Next
below
level (eV);
Dv (eV);
D (cm
-1
)
B
Bond
v
m
c
m
e
[1]
18
e
[1]
18
0
[%]
(seconds)
[attoseconds]
(seconds)
[attoseconds]
1
1-butyl-4-
methylpyridinium
tetrafluoroborate
(Py4-4Me BF4, 237.05)
C
10
H
16
BF
4
N/
343952-33-0)
2.468
21.81
225.3467945
3092.139
0.004665
97.2991
0.041927
0.5830
4.9
{-2.15866,
-0.212551,
-0.105759,
1.84035};
E
v
=
0.0292;
LUMO1 =
-0.30607;
Dv =
0.27687;
D
=
2233.1061
log
10
EC
50
=1.54
