5 1972

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1972

international book year

Щ®

KFKI-72-72

of 0SX W r

e K o u n g m a n S ir a t/e m y of (Sciences

CENTRAL RESEARCH

INSTITUTE FOR PHYSICS

K Ú ÍPO N II

•/

KÖNYVTÁRA * I

*TJTATÓ !

BUDAPEST

Á. I. Kiss 3

.

Szók«

QUANTUMSPECTROSCOPY

№ 7. Pi-electron SCF-MO calculations for disubstituted benzene derivatives

containing two acceptor groups

Part two: Numerical results of calculations

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QUANTUMSPECTROSCOPY

P a p e r s i n t h i s s e r i e s :

1 . - A . I . K i s s a n d J . S z ő k e : P i - E l e c t r o n SCF-MO c a l c u l a t i o n s f o r M o n o s u b s t i t u t e d D e r i v a t i v e s o f B e n z e n e

Chem. P h y s . L e t t . Ы , 52 / 1 9 7 1 / a n d K F K I - 7 2 - 1

2 . A . I . K i s s a n d J . S z ő k e : T h e o r e t i c a l I n v e s t i g a t i o n o f E l e c t r o n i c S p e c t r a o f M o n o s u b s t i t u t e d B e n z e n e D e r i v a t i v e s

H u n g . Chem. A c t a 1 9 7 2 , 14_, 59 a n d K F K I - 7 2 - 2

3 . A . I . K i s s a n d J . S z ő k e : P i - E l e c t r o n SCF-MO c a l c u l a t i o n s f o r D i s u b s t i t u t e d B e n z e n e D e r i v a t i v e s C o n t a i n i n g T wo - Do n o r G r o u p s P a r t o n e : D i s c u s s i o n o f R e s u l t s .

S u b m i t t e d t o Chem. P h y s . L e t t . , a n d K F K I - 7 2 - 5 8

4 . A . I . K i s s a n d J . S z ő k e : P i - E l e c t r o n SCF-MO C a l c u l a t i o n s f o r D i s u b s t i t u t e d B e n z e n e D e r i v a t i v e s C o n t a i n i n g Two Donor G r o u p s P a r t t w o : N u m e r i c a l R e s u l t s o f C a l c u l a t i o n s

K F K I - 7 2 - 5 8

5 . A . I . K i s s , A. M a r t i n a n d J . S z ő k e : S i n g l e t T r a n s i t i o n E n e r g i e s , MIM Wave F u n c t i o n s , P P P C h a r g e D e n s i t i e s a n d Bond O r d e r s o f t h e M o n o - a n d D i s u b s t i t u t e d H a l o g e n b e n z e n e s

K F K I - 7 2 - 7 3

6 . A . I . K i s s a n d J . S z ő k e : P i - E l e c t r o n SCF-MO C a l c u l a t i o n s F o r D i s u b s t i t u t e d B e n z e n e D e r i v a t i v e s C o n t a i n i n g Two A c c e p t o r G r o u p s P a r t O n e : D i s c u s s i o n o f R e s u l t s

S u b m i t t e d t o C h e m i c a l P h y s i c s L e t t e r s , a n d K F K I - 7 2 - 7 1

7 . A . I . K i s s a n d J . S z ő k e : P i - E l e c t r o n SCF-MO C a l c u l a t i o n s F o r D i s u b s t i t u t e d B e n z e n e D e r i v a t i v e s C o n t a i n i n g Two A c c e p t o r G r o u p s P a r t t w o : N u m e r i c a l R e s u l t s o f C a l c u l a t i o n s

K F K I - 7 2 - 7 2

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Pi-ELECTRON SCF-MO CALCULATIONS FOR DISUBSTITUTED BENZENE DERIVATIVES CONTAINING TWO ACCEPTOR GROUPS

P a r t T w o :

N u m e r i c a l R e s u l t s o f C a l c u l a t i o n s

A . I . K i s s

D e p a r t m e n t o f P h y s i c a l C h e m i s t r y T e c h n i c a l U n i v e r s i t y , B u d a p e s t , H u n g a r y

a n d J . S z S k e

D e p a r t m e n t o f O p t i c a l S p e c t r o s c o p y

C e n t r a l R e s e a r c h I n s t i t u t e f o r P h y s i c s , B u d a p e s t , H u n g a r y

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ABSTRACT

The ír “ e l e c t r o n i c s t r u c t u r e s a n d s p e c t r a o f d i s u b s t i t u t e d b e n z e n e d e r i v a t i v e s c o n t a i n i n g c a r b o n y l , c a r b o x y , a nd n i t r o g r o u p s h a v e b e e n c a l c u l a t e d by t h e P a r i s e r - P a r r - P o p l e m e t h o d . F o r a l l d i s u b s t i t u t e d d e r i v a t i v e s t h e s ame s t a r t i n g p a r a m e t e r s , d e t e r m i n e d f r o m t h e s p e c t r a o f t h e m o n o s u b - s t i t u t e d c o m p o u n d s , w e r e u s e d . The c a l c u l a t i o n s g i v e go o d r e s u l t s f o r t h e s i n g l e t t r a n s i t i o n e n e r g i e s a s w e l l a s f o r t h e g r o u n d s t a t e c h a r g e d e n s i t i e s a n d b o n d o r d e r s .

РЕЗЮМЕ

Методом Паризера-Парра-Папла был/ вычислены * -электронные стру

ктуры и спектры двузамещенных производных б ен зо л а , содержащих карбониль

ную, карбоксильную и нитро группы. Для расчетов каждого двузамещенного производного были использованы одинаковые исходные параметры, определен

ные из спектров однозамещенных производных. Хорошие результаты были най

дены для энергии синглетных переходов, а также для распределения плотнос

ти зарядов и порядков связи в основном состоянии.

KIVONAT

K a r b o n i l - , k a r b o x i l - é s n i t r o - c s o p o r t o t t a r t a l m a z ó d i s z u b s z t i t u á l t b e n z o l s z á r m a z é k o k í r - e l e k t r o n s z e r k e z e t é t é s s z í n k é p é t s z á m í t o t t u k P a r i s e r - - P a r r - P o p l e m ó d s z e r r e l . M i n d e n d i s z u b s z t i t u á l t s z á r m a z é k o t a z o n o s , a m o n o - s z u b s z t i t u á l t s z á r m a z é k o k s z í n k é p e a l a p j á n m e g h a t á r o z o t t k i i n d u l á s i é r t é k e k k e l s z á m í t o t t u n k . A s z á m í t á s o k j ó e r e d m é n n y e l a d t á k a s z i n g l e t á t m e n e t e k e n e r g i á j á t , v a l a m i n t a z a l a p á l l a p o t u t ö l t é s s í i r ü s é g - é s k ö t é s r e n d - é r t é k e k e t .

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2 . REFERENCES 5

3 . CHARGE DENSITI ES AND BOND ORDERS 6

3 . 1 B e n z a l d e h y d e 6

3 . 2 B e n z o i c a c i d 6

3 . 3 N i t r o b e n z e n e 6

3 . 4 B e n z e n e - d i a l d e h y d e s 7

3 . 5 F o r m y l b e n z o i c a c i d s 8

3 . 6 N i t r o b e n z a l d e h y d e s 9

3 . 7 B e n z e n e - d i c a r b o x y l i c a c i d s Ю

3 . 8 N i t r o b e n z o i c a c i d s 11

3 . 9 D i n i t r o b e n z e n e s 12

4 . CORRELATIONS BETWEEN THE CALCULATED AND EXPERIMENTAL

TRANSITION ENERGIES 13

F i g . 4 . 1 C o r r e l a t i o n b e t w e e n t h e c a l c u l a t e d a n d e x

p e r i m e n t a l e n e r g y o f t h e a b a n d 13 F i g . 4 . 2 C o r r e l a t i o n b e t w e e n t h e c a l c u l a t e d a n d e x

p e r i m e n t a l e n e r g y o f t h e p b a n d 14

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T a b l e 1 .

1 . CALCULATED AND EXPERIMENTAL SPECTRAL DATA

Compound C a l c u l a t e d

E ( e V) f a^О

E x p e r i m e n t a l 3 ^ E ( e V ) l o q e f

Ref .

BENZALDEHYDE 4 . 5 2 6 0 . 0 2 6 l i i . i 4 . 4 6 0 2 . 9 7 0 . 0 2 2 1

5 . 1 6 6 0 . 5 7 5 1 9 1 . 6 5 . 1 5 5 4 .03 0 . 2 5 7 6 . 2 4 4 0 . 3 9 8 2 7 9 . 7

6 . 5 4 7 0 . 6 4 8 1 9 5 . 1

BENZOIC ACID 4 . 6 4 3 0 . 0 1 6 1 1 9 . 2 4 . 5 2 5 3 . 0 2 О . 0 2 5 1

5 . 3 8 0 0 . 5 0 9 1 1 . 8 5 . 3 6 7 4 . 2 0 0 . 3 8 4 6 . 1 5 9 0 . 0 1 0 4 4 . 3

6 . 4 8 9 0 . 7 2 0 9 5 . 4

NITROBENZENE 4 . 5 6 4 0 . 0 2 9 9 0 . 0 4 . 3 2 0 3 . 0 8 0 . 0 2 9

5 . 0 6 7 0 . 4 1 8 0 . 0 4 . 9 4 9 3 . 9 7 0 . 2 2 4 1

5 . 8 9 9 0 . 0 1 8 2 7 0 . 0

6 . 0 8 0 0 . 2 8 9 9 0 . 0 5 . 9 6 1 3 . 9 9 0 . 2 3 5

BENZENE-O-DIALDEHYDE 4 . 2 5 3 0 . 0 6 0 2 3 6 . 5 4 . 1 7 4 3 . 3 6 0 . 0 5 5 2

4 . 7 2 6 0 . 3 2 4 1 4 2 . 6 4 . 8 6 2 3 . 9 5 0 . 2 1 4 5 . 6 5 0 1 . 1 5 6 2 2 1 . 4

5 . 9 4 5 0 . 2 6 8 3 0 2 .O 6 . 8 2 6 0 . 0 1 5 2 0 5 . 2 6 . 8 8 1 0 . 0 0 9 3 5 5 . 9

BENZENE-M-DIALDEHYDE 4 . 3 1 9 0 . 0 1 7 1 6 1 . 1 . 4 . 2 7 5 3 . 1 8 0 . 0 3 6 3

5 . 0 9 5 0 . 2 5 7 2 4 8 . 9 5 . 1 6 6 4 . 1 1 0 . 3 0 9 5 . 3 4 5 1 . 1 4 9 1 5 6 . 3 5 . 5 1 0 4 . 1 5 0 . 3 3 9 5 . 7 8 7 0 . 3 6 6 4 0 . 0

6 . 7 8 5 0 . 1 1 3 3 5 3 . 9 6 . 9 9 5 0 . 2 9 6 2 5 0 . 0

BENZENE-P-DIALDEHYDE 4 . 2 3 0 0 . 0 6 0 2 9 7 . 0

4 . 7 4 1 0 . 9 2 0 1 4 . 2 6 . 0 9 0 0 . 0 0 0 7 0 . 5 6 . 2 2 5 0 . 4 7 8 2 7 7 . 1 6 . 2 9 0 0 . 0 0 0 2 6 9 . 6 6 . 5 8 8 0 . 8 4 0 1 9 2 . 9

O-FORMYLBENZOIC ACID 4 . 3 5 3 0 . 0 4 0 2 2 0 . 7 4 . 4 9 2 2 . 9 3 0 . 0 2 0 4

4 . 8 4 1 0 . 2 7 2 3 0 9 . 9 5 . 5 3 5 3 . 9 0 О . 192 5 . 7 0 0 0 . 0 6 0 2 4 4 . 6

5 . 7 4 2 1 . 1 1 8 2 1 4 . 6 6 . 2 0 6 0 . 6 3 3 1 0 4 . 2 6 . 6 4 8 0 . 0 0 7 5 9 . 1 7 . 0 0 1 0 . 0 3 2 3 2 6 . 3 7 . 2 6 1 0 . 1 2 6 3 9 . 6

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2

í í T a b l e 1 . C o n t i n u e d /

E (eV) f a °

E x p e r i m e n t a l E(eV) l o g e

”57

R e f . f

M-FORMYLBENZOIC ACID 4 . 3 7 4 0 . 0 1 9 1 8 2 . 1

5 . 1 5 4 0 . 3 3 3 2 8 5 . 7 5 . 5 0 4 0 . 9 8 6 1 6 7 . 1 5 . 9 2 3 0 . 3 3 5 4 3 . 7 6 . 1 0 0 0 . 1 1 9 3 2 9 . 7 6 . 4 0 8 0 . 1 8 4 2 8 0 . 2 6 . 9 5 6 0 . 2 3 9 2 9 7 . 3 7 . 0 4 7 0 . 3 6 9 2 3 7 . 5

P-FORMYLBENZOIC ACID 4 . 3 2 0 0 . 0 5 2 3 0 0 . 4 4 . 3 0 5 3 . 2 9 0 . 0 4 7 4

4 . 8 1 9 0 . 8 5 8 1 4 . 1 4 . 9 7 9 4 . 2 4 0 . 4 2 0 5 . 7 8 8 0 . 0 3 3 1 1 6 . 1

6 . 1 8 9 0 . 3 6 0 2 7 3 . 2 6 . 2 8 9 0 . 0 3 9 2 7 1 . 7 6 . 5 7 0 0 . 5 2 8 1 7 4 . 4 6 . 6 4 9 0 . 4 5 9 2 1 3 . 7 7 . 0 3 1 0 . 0 9 1 2 8 4 . 4

O-NITROBENZALDEHYDE 4 . 3 0 1 0 . 0 8 4 5 9 . 4 4 . 2 1 7 3 . 2 2 0 . 0 4 0 1

4 . 7 7 2 0 . 3 0 9 1 4 2 . 4

5 . 4 5 0 0 . 0 9 4 1 8 3 . 2 5 . 0 1 9 3 . 8 5 0 . 1 7 0

5 . 6 1 8 0 . 7 5 5 2 2 6 . 3 *

5 . 8 4 2 0 . 1 4 1 3 1 3 . 0 6 . 4 9 6 0 . 1 2 1 8 1 . 8 6 . 6 8 6 0 . 0 4 8 3 2 8 . 4 6 . 7 7 5 0 . 5 3 0 2 7 8 . 0

M-NITROBENZALDEHYDE 4 . 3 9 9 0 . 0 1 1 1 3 0 . 3 4 . 2 9 0 3 . 0 2 0 . 0 2 5 1

5 . 0 6 2 0 . 1 7 8 2 0 6 . 5 5 . 0 8 1 4 . 0 0 0 . 2 4 0 5 . 3 5 1 0 . 9 8 7 1 4 7 . 2 5 . 5 1 0 4 . O l 0 . 2 4 5 5 . 6 6 2 0 . 1 5 5 2 0 1 . 8

5 . 9 4 2 0 . 3 1 0 8 7 . 4 6 . 2 7 0 0 . 0 4 5 2 7 4 . 8 6 . 6 5 6 0 . 2 4 7 2 2 5 . 2 6 . 9 4 6 0 . 2 1 2 3 0 2 . 5

P-NITROBENZALDEHYDE 4 . 2 8 6 0 . 0 5 6 1 0 2 . 5 4 . 1 7 4 3 . 3 7 0 . 0 5 6 1

4 . 7 9 6 0 . 7 5 3 1 8 7 . 1 4 . 8 0 5 3 . 9 7 0 . 2 2 4 5 . 6 1 9 0 . 0 8 2 9 0 . 5

5 . 9 5 9 0 . 0 7 6 2 5 0 . 0 5 . 9 7 1 0 . 0 1 0 1 6 6 . 5 6 . 3 6 9 0 . 3 0 9 2 8 6 . 1 6 . 5 7 4 0 . 7 5 1 1 9 1 . 4

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/ T a b l e 1 . C o n t i n u e d /

E ( e V ) f О

a

E x p e r i m e n t a l cl /

E ( e v ] l o g e f R e f .

BENZENE-0- 4 . 3 9 3 0 . 0 4 6 2 5 7 . 8 4 . 4 9 2 3 . 1 6 0 . 0 3 5 5

DICARBOXYLIC ACID 4 . 8 7 1 0 . 1 9 8 1 4 0 . 1 5 . 4 1 4 3 . 9 6 0 . 2 1 9

4 . 9 6 5 0 . 0 7 5 3 5 3 . 8 5 . 7 0 3 0 . 6 1 6 2 2 7 . 7 5 . 9 0 3 0 . 0 6 4 2 1 4 . 7 6 . 2 7 5 0 . 5 7 7 2 5 1 . 9 6 . 3 4 0 0 . 6 2 9 1 6 1 . 2 6 . 9 5 6 0 . 0 7 4 1 0 5 . 8

BENZENE-M- 4 . 4 5 4 0 . 0 1 1 1 6 5 . 2 4 . 3 9 6 2 . 9 8 0 . 0 2 3 5

5 . 5 7 0 1 . 0 4 8 3 3 9 . 6 5 . 9 3 2 4 . 5 9 0 . 9 3 3 5 . 9 7 5 0 . 1 1 0 1 9 2 . 5

6 . 1 8 1 0 . 2 3 6 2 9 4 . 7 6 . 1 9 4 0 . 4 0 6 4 1 . 3 6 . 4 8 5 0 . 0 1 9 1 9 9 . 4 6 . 6 4 1 0 . 2 0 2 2 5 6 . 9

BENZENE-P- 4 . 4 1 7 0 . 0 4 3 3 0 6 . 3 4 . 3 3 5 3 . 2 3 0 . 0 4 1 6

5 . 8 1 9 0 . 0 0 0 1 2 0 . 0 5 . 9 7 5 0 . 0 3 8 2 8 1 . 7 6 . 3 1 9 0 . 6 6 5 9 2 . 5 6 . 4 5 7 0 . 0 0 0 1 2 0 . 0 6 . 6 1 9 0 . 8 8 5 1 8 5 . 6 6 . 8 4 3 0 . 0 0 0 1 2 0 . 0

O-NITROBENZOIC ACID 4 . 2 5 5 0 . 0 9 0 8 3 . 7 4 . 2 7 5 3 . 1 0 0 . 0 3 0 1

4 . 6 0 4 0 . 1 4 3 1 5 5 . 6

4 . 7 5 0 0 . 1 5 2 1 7 0 . 0 5 . 2 7 5 3 . 8 2 0 . 1 5 8 5 . 5 7 0 0 . 3 4 6 2 2 9 . 4

5 . 7 0 2 0 . 1 5 3 2 4 5 . 7 5 . 8 4 5 0 . 2 1 0 3 0 4 . 8 6 . 2 2 1 0 . 3 0 7 1 9 1 . 6 6 . 6 7 8 0 . 2 6 7 2 8 7 . 1

M-NITROBENZOIC ACID 4 . 4 3 1 0 . 0 1 1 1 0 1 . 9 4 . 1 8 9 2 . 8 8 0 . 0 1 8 1

5 . 0 3 1 0 . 2 5 1 1 0 . 2 5 . 0 4 0 3 . 8 9 0 . 1 8 6 5 . 4 6 8 0 . 7 5 3 1 4 5 . 5 5 . 6 6 1 4 . 4 3 0 . 6 4 6 5 . 7 3 1 0 . 2 2 3 1 7 5 . 3

5 . 9 2 7 0 . 0 5 7 1 0 9 . 9 6 . 0 5 0 0 . 2 2 7 2 6 3 . 3 6 . 1 3 4 0 . 1 2 7 2 5 3 . 5 6 . 5 1 3 0 . 0 1 0 2 7 6 . 7

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4

/ T a b l e 1 . C o n t i n u e d /

Compound

E eV

C a l c u l a t e d

f a^О

E x p e r i m e n t a l 3 ^

E eV l o g e f R e f .

P-NITROBENZOIC ACID 4 . 3 7 0 0 . 0 4 7 2 8 5 . 7 4 . 2 7 5 3 . 8 8 0 . 0 5 8 1

4 . 8 1 9 0 . 6 7 0 7 . 3 4 . 9 0 0 4 . 1 5 0 . 3 3 9 5 . 6 8 8 0 . 0 9 4 2 8 4 . 1

5 . 7 1 3 0 . 0 3 2 2 6 6 . 2 5 . 9 8 3 0 . 1 6 0 8 0 . 6 6 . 1 4 8 0 . 0 0 8 1 8 . 1 6 . 5 1 3 0 . 3 6 7 3 1 5 . 5 6 . 6 3 4 0 . 7 5 0 2 0 0 . 9

O-DINITROBENZENE 4 . 4 5 2 0 . 0 7 0 3 0 . 0 4 . 4 2 8 3 . 1 4 0 . 0 3 3 1

4 . 7 5 5 0 . 0 2 0 3 0 0 . 0 4 . 9 6 5 0 . 0 0 0 2 1 0 . 1

5 . 0 5 2 0 . 1 9 7 3 0 0 . 0 5 . 1 6 6 3 . 9 0 0 . 1 9 1 5 . 6 9 7 0 . 6 4 5 2 1 0 . 0 5 . 8 4 8 4 . 1 9 0 . 3 7 2 5 . 8 8 0 0 . 2 5 3 1 2 0 . 0

6 . 0 3 5 0 . 2 2 2 1 2 0 . 0 6 . 1 5 4 0 . 1 6 4 2 1 0 . 0

M-DINITROBENZENE 4 . 4 9 5 0 . 0 2 3 1 5 0 . 0 4 . 3 5 0 2 . 9 8 0 . 0 2 3 1

5 . 1 7 4 0 . 1 2 2 2 4 0 . 0

5 . 3 4 8 0 . 7 2 5 1 5 0 . 0 5 . 4 6 2 4 . 3 3 0 . 5 1 3 5 . 6 6 7 0 . 0 0 3 2 4 0 . 0

5 . 7 2 4 0 . 1 3 2 3 3 0 . 0 5 . 8 7 0 0 . 3 0 1 6 0 . 0 6 . 0 5 3 0 . 0 4 2 1 5 0 . 0 6 . 0 8 1 0 . 2 0 7 2 4 0 . 0

P-DINITROBENZENE 4 . 3 4 4 0 . 0 5 7 2 7 0 . 0 4 . 2 1 7 3 . 2 8 0 . 0 4 6 1

4 . 9 4 5 0 . 6 5 9 0 . 0 4 . 8 6 2 4 . 1 8 0 . 3 6 3 5 . 5 0 2 0 . 1 7 3 9 0 . 0

5 . 5 0 4 0 . 0 0 0 2 7 0 . 0 5 . 9 4 2 0 . 0 0 0 1 2 0 . 0 5 . 9 9 7 0 . 0 0 0 1 2 0 . 0 6 . 2 7 9 0 . 1 5 7 9 0 . 0 6 . 5 2 9 0 . 6 1 6 0 . 0

NOTE:

a / T h e e x p e r i m e n t a l d a t a r e f e r t o c y c l o h e x a n e s o l u t i o n , w i t h t h e f o l l o w i n g e x c e p t i o n s : b e n z e n e - m - d i a l d e h y d e i s m e a s u r e d i n m e t h a n o l , b e n z e n e - o - a n d m - d i c a r b o x y 1 i c a c i d i n 0 . 1 N H C l , a n d b e n z e n e - p - d i c a r b o x y l i c a c i d i n d i o x a n e

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2 . J . F . GROVE, J . C h em . S o c . , 3 3 4 5 / 1 9 5 2 / 3 . K . F . JENNINGS, J . Chem. S o c . , 1172 / 1 9 5 7 /

4 . J . C . DEARDEN, W . F . FORBES, C a n . J . Chem. . , 3j6, 1 3 6 2 / 1 9 5 8 / 5 . L . DOUB, J . M . VANDENBELT, J . Am. Chem. S o c . , 7 1 , 2 4 1 4 / 1 9 4 9 / 6 . B. SEIDEL, Z. E l e k t r o c h e m . , 6^2, 214 / 1 9 5 8 /

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6

3 . CHARGE DENSITIES AND BOND ORDERS

3 . 1 B e n z a l d e h y d e

3 . 2 B e n z o i c a c i d 3 . 3 N i t r o b e n z e n e

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3 . 4 B e n z e n e - d i a l d e h y d e s

13832

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8

3 . 5 F o r m y l b e n z o i c a c i d s

4926

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3 . 6 N i t r o b e n z a l d e h y d e s

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10

3 . 7 B e n z e n e - d i c a r b o x y l i e

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3 . 8 N i t r o b e n z o l e a c i d s

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12

3 . 9 D i n i t r o b e n z e n e s

0 0 0

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4 . CORRELATIONS BETWEEN THE CALCULATED AND EXPERIMENTAL TRANSITION ENERGIES

E-theor (eV)

5

4 6 -

//

4 6

4 4 -

4 2 -

+

■Я

, 2 o'B

^{J r .}

Ф 3*

3* }4л 1A ^

1 О

4 _L_

4 8

1

5 ^ exp fel/J

Fig,4.1

Correlation between the calculated and experimental energy of the a band

у CHO; 0 COOH; + NO g ; А СЯО, СЯО; ± COOH;

-ф- СЯО, ЯО^; о COOH, COOH; Ж COOH, NO?; 0 N0^, N0ß

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14

^theor (eV)

5 6 /

5.4

2

и

5 2

+ 2 f / 0

2 О

4 в

3 га Зо

1А / Ф

ÍO / н

4 6 ^ I _

46 5 0

I__

5 2

_L _

54 56 Г: р у;) (е )

Fig. 4.2

Correlation between the calculated and experimental energy of the p band

For notation see caption of Fig. 1.

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C t 5'57

K i a d j a a K ö z p o n t i F i z i k a i K u t a t ó I n t é z e t F e l e l ő s k i a d ó : K r o ó N o r b e r t , a KFKI

O p t i k a i T u d o m á n y o s T a n á c s á n a k e l n ö k e S z a k m a i l e k t o r : Ka pu y Ede

N y e l v i l e k t o r : T . W i l k i n s o n

P é l d á n y s z á m : 335 T ö r z s s z á m : 7 3 - 7 7 4 4 K é s z ü l t a KFKI s o k s z o r o s í t ó ü z e m é b e n B u d a p e s t , 1 9 7 3 . j a n u á r hó

í