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

1985 ◽  
Vol 82 (8) ◽  
pp. 3808-3811 ◽  
Author(s):  
J. L. Brédas
Keyword(s):  
Conjugated Polymers ◽  
Bond Length ◽  
Band Gap ◽  
Bond Length Alternation ◽  
Organic Conjugated Polymers

Bond Length Alternation and Energy Band Gap of Polyyne

2006 ◽  
Vol 110 (31) ◽  
pp. 9771-9774 ◽  
Author(s):  
Shujiang Yang ◽  
Miklos Kertesz
Keyword(s):  
Bond Length ◽  
Band Gap ◽  
Energy Band ◽  
Energy Band Gap ◽  
Bond Length Alternation

A New Class of Cyanine-like Dyes with Large Bond-Length Alternation

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

Band gap tuning of new light emitting conjugated polymers

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 ◽  
...  
Keyword(s):  
Conjugated Polymers ◽  
Band Gap ◽  
Light Emitting ◽  
Band Gap Tuning

scholarly journals An investigation of the interrelationships between linear and nonlinear polarizabilities and bond-length alternation in conjugated organic molecules

1993 ◽  
Vol 90 (23) ◽  
pp. 11297-11301 ◽  
Author(s):  
C B Gorman ◽  
S R Marder
Keyword(s):  
Bond Length ◽  
Organic Molecules ◽  
Computational Method ◽  
Bond Length Alternation ◽  
Conjugated Molecules ◽  
Conjugated Organic Molecules ◽  
Alpha Beta ◽  
Relationship Of ◽  
The Relationship ◽  
Observable Parameter

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.

Bond length alternation and aromaticity in large annulenes

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

Influence of ring-torsion dimerization on the band gap of aromatic conjugated polymers

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

Band-gap tuning of carbazole-containing donor–acceptor type conjugated polymers by acceptor moieties and π-spacer groups

Polymer ◽  
2008 ◽  
Vol 49 (1) ◽  
pp. 192-199 ◽  
Author(s):  
Tsuyoshi Michinobu ◽  
Kensuke Okoshi ◽  
Haruka Osako ◽  
Hiroe Kumazawa ◽  
Kiyotaka Shigehara
Keyword(s):  
Conjugated Polymers ◽  
Band Gap ◽  
Donor Acceptor ◽  
Band Gap Tuning

scholarly journals Bond length order parameter of conjugated polymers

1999 ◽  
Vol 271 (1-4) ◽  
pp. 332-342 ◽  
Author(s):  
Chih-Ming Lai ◽  
Hsin-Fei Meng
Keyword(s):  
Conjugated Polymers ◽  
Bond Length ◽  
Order Parameter

Approximate Molecular Orbital Theory: The Hückel/Tight-binding Model

2020 ◽  
pp. 231-245
Author(s):  
Jochen Autschbach
Keyword(s):  
Bond Length ◽  
Molecular Orbital ◽  
Tight Binding ◽  
Molecular Orbital Theory ◽  
Orbital Theory ◽  
Bond Length Alternation ◽  
Binding Model ◽  
Linear Polyenes ◽  
Benzene Structure ◽  
Cyclic Polyenes

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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