ArticleThe journal of physical chemistry. C, Nanomaterials and interfaces2011
Electronic Properties of Vinylene-Linked Heterocyclic Conducting Polymers: Predictive Design and Rational Guidance from DFT Calculations.
Article in The journal of physical chemistry. C, Nanomaterials and interfaces, 2011. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 8 papers.
What it found
Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.
The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.
Who cites it
8 citing papers in PubMed, 70 citations in OpenAlex.
- Functional polymer materials containing heavy group-14 elements focusing on germanium and tin.Smart molecules : open access · 2026Review
- Design of Recyclable Plastics with Machine Learning and Genetic Algorithm.Journal of chemical information and modeling · 2024Article
- Electronic properties and optical spectra of donor-acceptor conjugated organic polymers.Scientific reports · 2023Article
- Electron/Hole Mobilities of Periodic DNA and Nucleobase Structures from Large-Scale DFT Calculations.The journal of physical chemistry. B · 2023Article
- Luminescent 1RSC advances · 2022Article
- Head-to-Tail and Head-to-Head Molecular Chains of Poly(Molecules (Basel, Switzerland) · 2022Article
- Carbon nanorings with inserted acenes: breaking symmetry in excited state dynamics.Scientific reports · 2016Article
- Anomalous Optoelectronic Properties of Chiral Carbon Nanorings…and One Ring to Rule Them AllThe journal of physical chemistry letters · 2011Article
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
2 authors at 1 institution in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The band structure and electronic properties in a series of vinylene-linked heterocyclic conducting polymers are investigated using density functional theory (DFT). In order to accurately calculate electronic band gaps, we utilize hybrid functionals with fully periodic boundary conditions to understand the effect of chemical functionalization on the electronic structure of these materials. The use of predictive first-principles calculations coupled with simple chemical arguments highlights the critical role that aromaticity plays in obtaining a low band gap polymer. Contrary to some approaches which erroneously attempt to lower the band gap by increasing the aromaticity of the polymer backbone, we show that being aromatic (or quinoidal) in itself does not ensure a low band gap. Rather, an iterative approach which destabilizes the ground state of the parent polymer toward the aromatic ↔ quinoidal level crossing on the potential energy surface is a more effective way of lowering the band gap in these conjugated systems. Our results highlight the use of predictive calculations guided by rational chemical intuition for designing low band gap polymers in photovoltaic materials.
Identifiers
What OpenQuestion holds
Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.