Online Supporting Information

Computational Analysis of the Origin of the Disorder in a Highly Dipole-Parallel Aligned Molecular Crystal

Zhengyu Wu, Michael Lewis, and Rainer Glaser*
Department of Chemistry, University of Missouri-Columbia, Columbia, MO 65211


The name of the monomer or dimer serves as a hyperlink to displaying a model of that monomer or dimer. The CHIME plugin is required for the display of the structures. Monomers A - D are color-coded by atom type. The monomers in the dimers are color-coded as follows: A blue, Ba red, Bp orange, C green, and D purple.


Table 1. Total energies of monomers and dimers and pair binding energies.

Monomers

And

Dimers

 

 

Total

Energy

(hartrees)

Binding

Energy

(kcal/mol)

P-isomer

A

 

-1302.715752

-

M-isomer

C

 

-1302.714853

-

P-isomer

Bp

 

-1302.732416

-

P-isomer

Ba

 

-1302.737617

-

M-isomer

D

 

-1302.714437

-

Pair A

A

C

-2605.433271

-1.67

Pair B

A

C

-2605.431209

-0.38

Pair C

A

C

-2605.433631

-1.90

Pair D

A

C

-2605.431937

-0.84

Pair E

A

A

-2605.432601

-0.69

Pair F

C

C

-2605.430768

-0.67

Pair Gp

Bp

D

-2605.449392

-1.59

Pair Ga

Ba

D

-2605.451472

+0.37

Pair Hp

Bp

D

-2605.447142

-0.18

Pair Ha

Ba

D

-2605.456667

-2.89

Pair Ip

Bp

D

-2605.449964

-1.95

Pair Ia

Ba

D

-2605.455714

-2.30

Pair Jp

Bp

D

-2605.448451

-1.00

Pair Ja

Ba

D

-2605.454057

-1.26

Pair K

D

D

-2605.431405

-1.59

Pair Lpp

Bp

Bp

-2605.466171

-0.84

Pair Lpa

Bp

Ba

-2605.471571

-0.97

Pair Lap

Ba

Bp

-2605.472142

-1.32

Pair Laa

Ba

Ba

-2605.476688

-0.91

Pair Mp

A

Bp

-2605.446699

+0.92

Pair Ma

A

Ba

-2605.453160

+0.13

Pair N

A

D

-2605.430583

-0.25

Pair Op

A

Bp

-2605.448639

-0.30

Pair Oa

A

Ba

-2605.452280

+0.68

Pair P

C

D

-2605.429442

-0.10

Pair Qp

C

Bp

-2605.447537

-0.17

Pair Qa

C

Ba

-2605.452286

+0.12

Pair Rp

C

Bp

-2605.448296

-0.64

Pair Ra

C

Ba

-2605.450340

+1.34

Pair S

C

D

-2605.429919

-0.39

Pair Tp

A

Bp

-2605.449534

-0.86

Pair Ta

A

Ba

-2605.454614

-0.78

Pair U

A

D

-2605.430340

-0.09

Pair V

A

D

-2605.429294

+0.56

Pair Wp

A

Bp

-2605.449396

-0.77

Pair Wa

A

Ba

-2605.454327

-0.60

Pair X

C

D

-2605.428966

+0.20

Pair Yp

C

Bp

-2605.448815

-0.97

Pair Ya

C

Ba

-2605.451718

+0.47

Pair Z

C

D

-2605.430046

-0.47

Pair AAp

C

Bp

-2605.447654

-0.24

Pair AAa

C

Ba

-2605.451804

+0.42

Pair BB

A

D

-2605.429481

+0.44