Relationship between band gap and bond length alternation in organic conjugated polymers

1985 ◽  
Vol 82 (8) ◽  
pp. 3808-3811 ◽  
Author(s):  
J. L. Brédas
2006 ◽  
Vol 110 (31) ◽  
pp. 9771-9774 ◽  
Author(s):  
Shujiang Yang ◽  
Miklos Kertesz

2009 ◽  
Vol 131 (17) ◽  
pp. 6099-6101 ◽  
Author(s):  
Shino Ohira ◽  
Joel M. Hales ◽  
Karl J. Thorley ◽  
Harry L. Anderson ◽  
Joseph W. Perry ◽  
...  

2003 ◽  
Vol 21 (1-3) ◽  
pp. 199-203 ◽  
Author(s):  
Do-Hoon Hwang ◽  
Nam Sung Cho ◽  
Byung-Jun Jung ◽  
Hong-Ku Shim ◽  
Jeong-Ik Lee ◽  
...  

1993 ◽  
Vol 90 (23) ◽  
pp. 11297-11301 ◽  
Author(s):  
C B Gorman ◽  
S R Marder

A computational method was devised to explore the relationship of charge separation, geometry, molecular dipole moment (mu), polarizability (alpha), and hyperpolariz-abilities (beta, gamma) in conjugated organic molecules. We show that bond-length alternation (the average difference in length between single and double bonds in the molecule) is a key structurally observable parameter that can be correlated with hyperpolarizabilities and is thus relevant to the optimization of molecules and materials. By using this method, the relationship of bond-length alternation, mu, alpha, beta, and gamma for linear conjugated molecules is illustrated, and those molecules with maximized alpha, beta, and gamma are described.


1998 ◽  
Vol 108 (16) ◽  
pp. 6681-6688 ◽  
Author(s):  
Cheol Ho Choi ◽  
Miklos Kertesz

1991 ◽  
Vol 44 (12) ◽  
pp. 6002-6010 ◽  
Author(s):  
J. L. Brédas ◽  
C. Quattrocchi ◽  
J. Libert ◽  
A. G. MacDiarmid ◽  
J. M. Ginder ◽  
...  
Keyword(s):  

Polymer ◽  
2008 ◽  
Vol 49 (1) ◽  
pp. 192-199 ◽  
Author(s):  
Tsuyoshi Michinobu ◽  
Kensuke Okoshi ◽  
Haruka Osako ◽  
Hiroe Kumazawa ◽  
Kiyotaka Shigehara

1999 ◽  
Vol 271 (1-4) ◽  
pp. 332-342 ◽  
Author(s):  
Chih-Ming Lai ◽  
Hsin-Fei Meng

Author(s):  
Jochen Autschbach

Huckel molecular orbital (HMO) theory is a simple approximate parameterized molecular orbital (MO) theory that has been very successful in organic chemistry and other fields. This chapter introduces the approximations made in HMO theory, and then treats as examples ethane, hetratriene and other linear polyenes, and benzene and other cyclic polyenes. The pi binding energy of benzene is particularly large according to HMO theory, rationalizing the special ‘aromatic’ behaviour of benzene. But there is a lot more to benzene than that. It is shown that the pi bond framework of benzene would rather prefer a structure with alternating single and double C-C bonds, rather than the actually observed 6-fold symmetric structure where all C-C bonds are equivalent. The observed benzene structure is a result of a delicate balance between the tendencies of the pi framework to create bond length alternation, and the sigma framework to resist bond length alternation.


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