Effect of Conformation on Electron Localization and Delocalization in Infinite Helical Chains [X(CH3)2]∞ (X = Si, Ge, Sn, and Pb)
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F19%3A00508874" target="_blank" >RIV/61388963:_____/19:00508874 - isvavai.cz</a>
Result on the web
<a href="https://pubs.acs.org/doi/10.1021/jacs.9b04780" target="_blank" >https://pubs.acs.org/doi/10.1021/jacs.9b04780</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/jacs.9b04780" target="_blank" >10.1021/jacs.9b04780</a>
Alternative languages
Result language
angličtina
Original language name
Effect of Conformation on Electron Localization and Delocalization in Infinite Helical Chains [X(CH3)2]∞ (X = Si, Ge, Sn, and Pb)
Original language description
An intuitive explanation of the effects of conformation (backbone dihedral angle) on electron delocalization in infinite saturated regular helices [(CH3)2]∞Si, [(CH3)2Ge]∞, [(CH3)2Sn]∞, and [(CH3)2Pb]∞ is offered in terms of the simple Ladder C model and confirmed by density functional theory calculations. The effective hole mass, which ranges from near zero to infinity as a function of conformation, is used as a measure of the degree of delocalization and relates to the effects of chain length extension in finite systems. The position of the Fermi level in reciprocal space has a simple counterpart in systems of finite length and is used to characterize the dominant mechanism, σ conjugation (geminal interactions) or σ hyperconjugation (vicinal interactions, through-bond coupling). Constructive or destructive interference of the two mechanisms produces three different delocalization regimes as a function of the backbone dihedral angle and analogy is drawn to polycyclic π-electron systems consisting of fused Hückel or Möbius four-membered rings.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10403 - Physical chemistry
Result continuities
Project
—
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2019
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of the American Chemical Society
ISSN
0002-7863
e-ISSN
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Volume of the periodical
141
Issue of the periodical within the volume
33
Country of publishing house
US - UNITED STATES
Number of pages
13
Pages from-to
13101-13113
UT code for WoS article
000482546400026
EID of the result in the Scopus database
2-s2.0-85071036204