Confirming the relationship between first hyperpolarizability and the bond length alternation coordinate for merocyanine dyes

2017 ◽  
Vol 146 (22) ◽  
pp. 224505 ◽  
Author(s):  
Idney Brandão ◽  
Leandro R. Franco ◽  
Tertius L. Fonseca ◽  
Marcos A. Castro ◽  
Herbert C. Georg
Keyword(s):  
Bond Length ◽  
First Hyperpolarizability ◽  
Bond Length Alternation ◽  
Merocyanine Dyes ◽  
The Relationship

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.

Combination of Cyanine Behaviour and Giant Hyperpolarisability in Novel Merocyanine Dyes: Beyond the Bond Length Alternation (BLA) Paradigm

2015 ◽  
Vol 21 (40) ◽  
pp. 14211-14217 ◽  
Author(s):  
Venkatakrishnan Parthasarathy ◽  
Ravindra Pandey ◽  
Matthias Stolte ◽  
Sampa Ghosh ◽  
Frédéric Castet ◽  
...  
Keyword(s):  
Bond Length ◽  
Bond Length Alternation ◽  
Merocyanine Dyes

On the relationship between bond-length alternation and many-electron self-interaction error

2012 ◽  
Vol 137 (12) ◽  
pp. 124305 ◽  
Author(s):  
Thomas Körzdörfer ◽  
Robert M. Parrish ◽  
John S. Sears ◽  
C. David Sherrill ◽  
Jean-Luc Brédas
Keyword(s):  
Bond Length ◽  
Bond Length Alternation ◽  
The Relationship

scholarly journals Breakdown of the first hyperpolarizability/bond-length alternation parameter relationship

2010 ◽  
Vol 107 (38) ◽  
pp. 16453-16458 ◽  
Author(s):  
N. A. Murugan ◽  
J. Kongsted ◽  
Z. Rinkevicius ◽  
H. Agren
Keyword(s):  
Bond Length ◽  
First Hyperpolarizability ◽  
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

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
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