Shape and location of multiple charge carriers in linear π-electron systems

Nychyporenko, O. S.; Melnyk, Olga P.; Viniychuk, O.O.; Pinchuk-Rugal, Т. М.; Brusentsov, Volodymyr A.; Pavlenko, O. L.; Dmytrenko, О. P.; Кulish, N. P.; Kachkovsky, O.D.

doi:10.1002/qua.24585

Cited by 9 publications

(12 citation statements)

References 32 publications

Supporting

Mentioning

Contrasting

Unclassified

Order By: Relevance

“…According to this view, the charge in the collective π-system is neither localized in only one atom (π-center) nor uniformly delocalized along the conjugated system, but produces a solitonic wave of partial charges, so that the charges at neighboring carbon atoms alternate considerably [146][147][148][149]. Besides, it was established and quantum-chemically examined that the multiple injection of the k charges causes an appearance of the k solitons [151,153].…”

Section: Symmetry Breakingmentioning

confidence: 99%

“…J.-L.Bredas [152] in his work concerning the theoretical study of the electron structure of the ions of the conjugated polymers has shown M A N U S C R I P T A C C E P T E D ACCEPTED MANUSCRIPT 23 that the occurrence of charge in the π-system leads to an appearance of the specific electron level: so-called soliton level or charge level. Later [146,153,154], it was found that going from the neutral π-system to its cation or anion causes a substantial shift of the energy gap down-or upwards, correspondingly.…”

Section: Introduction Of π π π π-Donor Substituents To Terminal Groupsmentioning

confidence: 98%

“…soliton can move along the π-system under influence of donor/acceptor strength of terminal groups [146][147][148][149], asymmetry of the dye molecule [150] or under external electric field [151]. It should be noticed that in ionic π-system with several charges, each of charges exists as a separate soliton [153]. J.-L.Bredas [152] in his work concerning the theoretical study of the electron structure of the ions of the conjugated polymers has shown M A N U S C R I P T A C C E P T E D ACCEPTED MANUSCRIPT 23 that the occurrence of charge in the π-system leads to an appearance of the specific electron level: so-called soliton level or charge level.…”

Section: Introduction Of π π π π-Donor Substituents To Terminal Groupsmentioning

confidence: 99%

See 2 more Smart Citations

Molecular design of near infrared polymethine dyes: A review

et al. 2015

View full text Add to dashboard Cite

Section: Symmetry Breakingmentioning

confidence: 99%

Section: Introduction Of π π π π-Donor Substituents To Terminal Groupsmentioning

confidence: 98%

Section: Introduction Of π π π π-Donor Substituents To Terminal Groupsmentioning

confidence: 99%

See 1 more Smart Citation

Molecular design of near infrared polymethine dyes: A review

et al. 2015

View full text Add to dashboard Cite

“…The injection of the charge in the collective π‐system is known to cause the alternation of the partial positive and negative charges at the neighboring carbon atoms. And, the total charge +1 exist in the whole molecule, and hence this deficit of the electron density should polarize more strong the σ‐bonds between the hydrogen and carbon atom.…”

Section: Resultsmentioning

confidence: 99%

“…The injection of multiple charges should generate the corresponding number of the solitons . Detail study of features of the two positively charged linear conjugated systems was performed in the previous paper; it was shown that ionization by two electrons results in formation of two solitonic waves of charge alternation, rather than superposition of two overlapping solitonic waves.…”

Section: Introductionmentioning

confidence: 99%

Interaction of solitons on 2‐dimensional branched π‐electron surface of graphene ribbons

Sendiuk

Pavlenko

Dmytrenko

et al. 2017

Int J of Quantum Chemistry

Self Cite

View full text Add to dashboard Cite

We have performed quantum-mechanical study of charge distribution on the carbon atoms of two-dimensional conjugated system of the model graphene ribbon. The study shows that charges in the quasi-two dimensional conjugated system of the graphene ribbon are not localized on separate carbon atoms, but form one-dimensional solitonic charge waves along zig-zag sides. There are two solitonic charge waves in the dication or dication due to generation of own soliton by each charge; the first soliton in the acene chain is located on one side while the second one is positioned on the opposite side. The shapes of the solitonic waves in the graphene ribbon are similar to ones in one-dimensional conjugated systems. Similarly, in the ionic two-dimensional collective systems of p-electrons two splitted solitonic levels are generated; lengthening of the chain leads to convergence of the levels. The widening of graphene ribbon (y-expansion of two-dimensional conjugated system is accompanied with recession of both solitons to outer sides, so amplitudes of the solitons on the inner sides regularly decrease under widening of the model graphene ribbon; the charges on the inner carbon atoms converge to zero.charge, electroconductivity, graphene ribbon, organic molecules, soliton 1 | I N TR ODU C TI ON Conjugated organic molecules with their collective system of the p-electros are extremely important for numerous applications in functional materials due to specific electronic and spectral properties. [1][2][3][4][5] Conversely, they are convenient model molecules to verify new theoretical approaches and to study dependence of the electron structure on topology of conjugated molecules. [6][7][8][9][10][11] Particular interest is drawn to change of the p-electron structure on injection of the electrons or holes and, therefore, application of the electric field. The p-molecules can be used as semiconductors with comparatively small energy gap that possess high electroconductivity due to unique electron distribution. According to the modern point of view, an injection of the charge in the highly polarized collective system of p-electrons appearance of the so-called solitonic level (impurity level) in the energy gap and the considerable shift both the conductive and valence bands to bottom and top correspondingly. [12,13] The injected charge (electron or hole) is not delocalized over whole p-system, but is self-localized as a solitary wave, that is, a kink or soliton. [13][14][15][16] Here, the solitons are localized particle-like wavepackets which preserve their identities such as shape and amplitude during propagation (terminology in this article does not correspond to the conventionally accepted in nonlinear optics). The quantum-chemical calculations of the one-dimensional p-molecules (polyene cation/anion-radical or polymethines) have shown that the charge wave is finite within 15-17 carbon atoms. [13][14][15] In quantum-chemical calculation, the obtained charge wave gives the most probable charge distribution in conjugated systems. Whe...

show abstract