ArticleJournal of molecular modeling2025
A nuclear chemical descriptor based on NMR databases for molecular information: characterization of π-conjugated oligomers.
Article in Journal of molecular modeling, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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
0 citing papers in PubMed.
No citing paper in PubMed yet.
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
4 authors.
Funding
Abstract
contextStructure-property relationships of increasing systems, such as conjugated oligomers, atomic chains, and H-bonding networks, constitute a problem involving multiple variables in quantum chemical studies. Defining a single parameter that allows investigating different properties of these systems (or even those belonging to a specific chemical group) is not always a simple task. Thus, it is difficult to rationalize the evolution of molecular properties of increasing molecular systems, assigning relevant physicochemical information correlated to their size and structure. For conjugated oligomers, we have proposed a nuclear magnetic resonance (NMR)-based descriptor from the fluctuations of indirect spin-spin coupling constants (SSCCs) between two adjacent
methodsAll the oligomers, PPy(n), PFu(n), PTh(n), and PSe(n), with n = 2, 3, 5, 7, 9, and 11, respectively, were fully optimized, without symmetry constraints, using density-functional theory (DFT) at the PBE0/6-311 + G(d,p) level. Next, the vibrational properties were computed within harmonic approximation and NMR spin-spin coupling constants using the GIAO method. Finally, optical properties were obtained via TD-DFT with the CAM-B3LYP/6-311 + G(d,p) method.
Indexed as
Identifiers
40986099What 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.