Release 2.1 Patrick Lam(BMS) AB INITIO ELECTROSTATIC POTENTIAL SURFACES (HARTREE-FOCK 3-21G* BASIS SETS) AROMATICS I
F
Cl
OH
OMe
Me
TMS
SH
SO 2NH2
SO 2Me
NO2
NH2
CF3
NHCOCH 3
Br
I
Color codes from -25(red) to +25(blue) kcal/mol using Spartan. (yellow ~-10; green ~0; light blue ~+10)
AROMATICS II
CHO
COMe
CO 2H
CONH 2
CN
AROMATICS III (disubstituted)
NH2
Cl
ClCl
FF
OH
OH
HOCl
OH
Cl
HO
HO
Cl
Cl
OMeMeO
OMe
MeO
OMe
OMe
AROMATICS IV (halogenated benzenes)
FF
FF
F
F+43
OH +85
F
FF
F
F+26
FF
Halogen "ozone" hole.
F
Cl
Br
I
H
H HH
F
H HH
Cl
H HH
Br
H HH
I
H HH
HETEROCYLES - FIVE-MEMBERED RING I
H N
N
H N
N
Me N
N
H N
N
Me N
NN
H N
N
N
H N
NN N
H N
MESOIONIC
HN
NNH
O
HETEROCYCLES FIVE-MEMBERED RING II
O
O
N
O
N
N
O
N
NO
N
S
S
N
S
N
HETEROCYCLES FIVE-MEMBERED RING III
ON
+36
-57
-54
O
N
-44
+34
-57
HETEROCYLES - SIX-MEMBERED RING I
N-54
+29
N
N
NN
N
N
N N
N
N
N
N
N
NN
N
N
NH2
OH
NF-52
+37
-32
HETEROCYLES - [5.6]BICYCLIC I
H N
ON
ON
H2N
HN
N
H N
N
H2N
NH
NNN
O
nPr
+66
-58
HN
NH
O
NHN
NH
O
NHN
NH
O
N N
-0.83
N N
-0.91
N N
-0.78F
FF
HETEROCYCLES [6.6]RING I
N
N
NH2
CYCLOALKYLS I
+16
-17
H
H +12
-5
H +16
-4
CHO N
HN NH
O
ALIPHATICS I
H
H HH
OH
H HH
1.9 D
Cl
H HH
2.3 D
Br
H HH
I
H HH