Application of thePPP method to the calculation of ionization potentials and electron affinities of conjugated organic molecules

1990 ◽  
Vol 37 (4) ◽  
pp. 539-546 ◽  
Author(s):  
R. G. Selsby ◽  
Philip Pennance ◽  
K. I. Barnhard
Keyword(s):  
Organic Molecules ◽  
Ionization Potentials ◽  
Electron Affinities ◽  
Conjugated Organic Molecules

Semi-empirical calculations of ?-electron affinities for some conjugated organic molecules

1976 ◽  
Vol 41 (2) ◽  
pp. 157-176 ◽  
Author(s):  
John M. Younkin ◽  
Linda J. Smith ◽  
Robert N. Compton
Keyword(s):  
Organic Molecules ◽  
Electron Affinities ◽  
Conjugated Organic Molecules ◽  
Semi Empirical

scholarly journals Correction to Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules IV: Electron-Propagator Methods

2016 ◽  
Vol 13 (1) ◽  
pp. 389-391 ◽  
Author(s):  
O. Dolgounitcheva ◽  
Manuel Díaz-Tinoco ◽  
V. G. Zakrzewski ◽  
Ryan M. Richard ◽  
Noa Marom ◽  
...  
Keyword(s):  
Ionization Potentials ◽  
Electron Affinities ◽  
Electron Propagator ◽  
Acceptor Molecules

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.

Influence of conjugation length on ultrafast electronic tunneling in organic semiconductor thin films

2018 ◽  
Vol 20 (38) ◽  
pp. 25085-25095 ◽  
Author(s):  
Vincent V. Duong ◽  
Alexander L. Ayzner
Keyword(s):  
Molecular Electronics ◽  
Organic Molecules ◽  
Electron Delocalization ◽  
Conjugation Length ◽  
Conjugated Organic Molecules ◽  
Rate Limiting Step ◽  
Limiting Step ◽  
Semiconductor Thin Films ◽  
Electronic Tunneling ◽  
Rate Limiting

Electron delocalization in conjugated organic molecules is a rate-limiting step in maximizing the photo conversion efficiency of next generation photovoltaics and molecular electronics.

Chemical sensors based on π-conjugated organic molecules and gold nanoparticles

2009 ◽  
Vol 52 (6) ◽  
pp. 715-730 ◽  
Author(s):  
MingJian Yuan ◽  
YongJun Li ◽  
HuiBiao Liu ◽  
YuLiang Li
Keyword(s):  
Gold Nanoparticles ◽  
Chemical Sensors ◽  
Organic Molecules ◽  
Conjugated Organic Molecules
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