Electronic structure and ultraviolet absorption spectrum of polyimide

See, for instance, Polyimides, edited by K. L. Mittal (Plenum, New York, 1984).

J. J.

Pireaux

,

M.

Vermeersch

,

C.

Grégoire

,

P. A.

Thiry

,

R.

Caudano

, and

T. C.

Clarke

, , ().

(a)

S. P.

Kowalczyk

,

Y.‐H.

Kim

,

G. F.

Walker

, and

J.

Kim

, , ();

(b)

P. N.

Sanda

,

J. W.

Bartha

,

J. G.

Clabes

,

J. L.

Jordan

,

C.

Feger

,

B. D.

Silverman

, and

P. S.

Ho

, , ();

(c)

R.

Haight

,

R. C.

White

,

B. D.

Silverman

, and

P. S.

Ho

, , ().

(a)

A. R.

Rossi

,

P. N.

Sanda

,

B. D.

Silverman

, and

P. S.

Ho

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(b)

J. G.

Clabes

,

M. J.

Goldberg

,

A.

Viehbeck

, and

C. A.

Kovac

, , ();

(c)

M. J.

Goldberg

,

J. G.

Clabes

, and

C. A.

Kovac

, , ().

N. J.

DiNardo

,

J. E.

DeMuth

, and

T. C.

Clarke

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(a)

H.

Ishida

,

S. T.

Wellinghoff

,

E.

Baer

, and

J. L.

Koenig

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(b)

S. T.

Wellinghoff

,

H.

Ishida

,

J. L.

Koenig

, and

E.

Baer

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B. D.

Silverman

,

P. N.

Sanda

,

P. S.

Ho

, and

A. R.

Rossi

, , ().

P. O.

Hahn

,

G. W.

Rubloff

, and

P. S.

Ho

, , ().

J. L.

Bredas

and

T. C.

Clarke

, , ().

(a)

R.

Srinivasan

and

V.

Mayne‐Banton

, , ();

(b)

J. H.

Brannon

,

J. R.

Lankard

,

A. I.

Baise

,

F.

Burns

, and

J.

Kaufman

, , ().

(a)

N. O.

Lipari

and

C. B.

Duke

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(b)

C. B.

Duke

,

N. O.

Lipari

,

W. R.

Salaneck

, and

L. B.

Schein

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(c)

N. O.

Lipari

and

C. B.

Duke

, , ().,

(a)

C. B.

Duke

, , ();

(b)

K. L.

Yip

,

C. B.

Duke

,

W. R.

Salaneck

,

E. W.

Plummer

, and

G.

Loubriel

, , ().

(a)

C. B.

Duke

,

A.

Paton

, and

W. R.

Salaneck

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(b) C. B. Duke and A. Paton, Conductive Polymers (Plenum, New York, 1981), pp. 155–169; (c)

C. B.

Duke

,

E. M.

Conwell

, and

A.

Paton

, , ().

J.

Boon

and

E. P.

Magre

, , ().

N.

Takahashi

,

D. Y.

Yoon

, and

W.

Parrish

, , ().

(a)

C. B.

Duke

,

A.

Paton

, and

W. R.

Salaneck

, , ();

(b)

J. P.

LaFemina

,

C. B.

Duke

, and

A.

Paton

, , ();

(c)

J. P.

LaFemina

,

C. B.

Duke

, and

A.

Paton

, , ().

D. H. Williams and I. Fleming, Spectroscopic Methods in Organic Chemistry (McGraw‐Hill, London, 1973), pp. 22–28.

C. B.

Duke

, in , , ().

(a)

C. B.

Duke

,

W. R.

Salaneck

,

T. J.

Fabish

,

J. J.

Ritsko

,

H. R.

Thomas

, and

A.

Paton

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(b)

C. B.

Duke

and

L. B.

Schein

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(c)

C. B.

Duke

, , ();

(d)

C. B.

Duke

,

T. J.

Fabish

, and

A.

Paton

, , ().

B.

Thémans

,

J. M.

André

, and

J. L.

Brédas

, , ().

J. P. Lowe, Quantum Chemistry (Academic, New York, 1978), pp. 460–461.

Because of the choice of unit cell (Fig. 1) the formation of the biunit cell oligomer involves the addition of interactions between a phenyl ring of the new moiety and the imide of the original macromolecule. Even with a $30°$ twist there is still some pi conjugation across the bond, and hence the computed orbital eigenvalues and transition energies change slightly. A discussion of the rationale for this choice of unit cell was presented earlier in the paper.

A spectroscopic study of the structural properties of PMDA‐ODA polyimide (Ref. 6) has suggested a pyramidal conformation about the imide nitrogen for nonzero twist angles. However, previous studies on the computation of the spectroscopic properties of anilines (Ref. 15) indicate that even for nonzero twist angles, the hybridization of the nitrogen atom is $sp2,$ and this is the conformation used in this study.

S. C.

Freilich

, , ().

T. A.

Gordina

,

B. V.

Kotov

,

O. V.

Kolninov

, and

A. N.

Pravednikov

, , ().