electrostatic potential maps - scripps research institute · release 2.1 patrick lam(bms) ab initio...

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