Understanding the Electronic Structure of Isoindigo in Conjugated Systems: A Combined Theoretical and Experimental Approach.

2013 ◽  
Vol 46 (22) ◽  
pp. 8832-8844 ◽  
Author(s):  
Leandro A. Estrada ◽  
Romain Stalder ◽  
Khalil A. Abboud ◽  
Chad Risko ◽  
Jean-Luc Brédas ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Experimental Approach ◽  
Conjugated Systems

Computational and experimental approach to understanding the structural interplay of self-assembled end-terminated alkanethiolates on gold surfaces

2019 ◽  
Vol 21 (42) ◽  
pp. 23320-23328 ◽  
Author(s):  
Juganta K. Roy ◽  
Erick S. Vasquez ◽  
Henry P. Pinto ◽  
Swati Kumari ◽  
Keisha B. Walters ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Electronic Structure ◽  
Ab Initio ◽  
Experimental Approach ◽  
Molecular Organization ◽  
Self Assembled Monolayers ◽  
Density Functionals ◽  
Gold Surfaces ◽  
Assembled Monolayers ◽  
Self Assembled

Molecular organization dictates phases, stability and subsequent electronic structure of self-assembled monolayers. With appropriate density functionals, ab initio molecular dynamics (AIMD) simulations predicted and elucidated experimental orientations.

scholarly journals The electronic structure of conjugated systems II. Unsaturated hydrocarbons and their hetero-derivatives

1947 ◽  
Vol 192 (1028) ◽  
pp. 16-32 ◽  
Keyword(s):  
Activation Energy ◽  
Electronic Structure ◽  
Theoretical Basis ◽  
Electron Densities ◽  
Unsaturated Hydrocarbons ◽  
Conjugated Systems ◽  
Coulomb Integral

The theory of Part I (Coulson & Longuet-Higgins 1947) is applied to hydrocarbons and their hetero-derivatives. An equation is given relating differences in activation energy to electron densities and atom polarizabilities (in the sense of Part I) for a heterolytic reaction at different positions in a conjugated system. The equations of Part I are then applied to hydrocarbons containing no odd-membered unsaturated rings. It has previously been shown that in such hydrocarbons all the electron densities are unity, and it is here proved that when one coulomb integral is altered slightly, the electron densities are alternately increased and decreased throughout the molecule. This fact is shown to provide a theoretical basis for the experimental law of alternating polarity in conjugated systems containing a hetero-atom.

A BN anthracene mimics the electronic structure of more highly conjugated systems

2019 ◽  
Vol 48 (8) ◽  
pp. 2807-2812 ◽  
Author(s):  
Jacob S. A. Ishibashi ◽  
Clovis Darrigan ◽  
Anna Chrostowska ◽  
Bo Li ◽  
Shih-Yuan Liu
Keyword(s):  
Electronic Structure ◽  
Conjugated Systems

9a,9-BN anthracene was synthesized using a simple three-step sequence involving intramolecular electrophilic borylation of 2-benzylpyridines.

scholarly journals The electronic structure of conjugated systems. Parts III and IV

1948 ◽  
Vol 193 (1035) ◽  
pp. 447-464 ◽  
Keyword(s):  
Electronic Structure ◽  
Bond Order ◽  
Resonance Integral ◽  
Bond Orders ◽  
Resonance Theory ◽  
Conjugated Systems ◽  
Coulomb Term ◽  
A Chain

This part is concerned with the changes in bond order that take place in a conjugated system when the resonance integral of a bond, or the coulomb term of an atom is altered. It is shown that the sign of the mutual polarizability of two bonds in a chain depends upon whether there is an even or odd number of other bonds between them. Numerical values are given for mutual bond polarizabilities in some important hydrocarbons, and it is found that in the polyenes the effect of a perturbation decreases rapidly with distance along the chain. The effect of hetero-substitution on bond orders is considered, and the results compared with the predictions of the qualitative resonance theory.

scholarly journals Oligothiophene quinoids containing a benzo[c]thiophene unit for the stabilization of the quinoidal electronic structure

2018 ◽  
Vol 6 (28) ◽  
pp. 7493-7500 ◽  
Author(s):  
Keitaro Yamamoto ◽  
Yutaka Ie ◽  
Masashi Nitani ◽  
Norimitsu Tohnai ◽  
Fumitoshi Kakiuchi ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Conjugated Systems

Bis(dicyanomethylene)-substituted quinoidal π-conjugated systems containing a benzo[c]thiophene unit have been investigated for application as n-type semiconductors.

scholarly journals The electronic structure of conjugated systems V. The interaction of two conjugated systems

1948 ◽  
Vol 195 (1041) ◽  
pp. 188-197 ◽  
Keyword(s):  
Electronic Structure ◽  
The Self ◽  
Single Bond ◽  
Conjugated Systems ◽  
Conjugation Energy ◽  
Definition Of ◽  
Mobile Order

In this paper there is discussed the interaction of two conjugated systems across a conj ugated single bond. It is shown that the conjugation energy across the bond, and the mobile order of the bond, are both positive, and that both are closely related to the self-polarizabilities of the atoms forming the bond. This relation forms the basis for a definition of the conjugating power of a position as β times its self-polarizability. The conjugating power of various hydrocarbon residues is shown to increase in the order: phenyl, β-naphthyl, 2-butadienyl, α-naphthyl, vinyl, 1-butadienyl.

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