ArticleScientific reports2024
DFT study, and natural bond orbital (NBO) population analysis of 2-(2-Hydroxyphenyl)-1-azaazulene tautomers and their mercapto analouges.
Article in Scientific reports, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 15 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
15 citing papers in PubMed, 40 citations in OpenAlex.
- Al- and Ga-doped graphitic carbon nitride as a temozolomide nanocarrier platform: a DFT study of adsorption and interfacial interactions.Nanoscale advances · 2026Article
- Synthesis, crystal structure at 100 K, Hirshfeld surface analysis, DFT calculations, antioxidant evaluation and molecular docking study of N,N'-diformohydrazide.Scientific reports · 2026Article
- A detailed DFT inspection on the trapping of aspirin from drinking water using BScientific reports · 2026Article
- A mechanistic study of hydrogen-bonding interactions between phenolic bio-oil constituents and VOCs: implications for emission mitigation in asphalt binders.Scientific reports · 2026Article
- Synthesis and Properties of Boron Fluoride Complexes Using 2-(The Journal of organic chemistry · 2026Article
- Discovery of compound candidates for the treatment of allergic diseases: integration of DFT analyses, molecular docking, molecular dynamics simulations, and ADMET profiling.BMC pharmacology & toxicology · 2026Article
- An in-silico study to design CScientific reports · 2026Article
- Chemical tailoring of heteroatom (P, S, Si) doping of COF-PEDOT for adsorption of paracetamol: perspective from DFT studies.RSC advances · 2026Article
- Structure-Property Correlations in Disubstituted 1,2,3-Triazoles: DFT Insights and Photophysical Analysis.ACS omega · 2025Article
- Electrochemical and colorimetric sensing of P-xylene using doped CScientific reports · 2025Article
- Article
- DFT-Based Functionalization of Graphene with Lithium-Modified Groups for Enhanced Hydrogen Detection: Thermodynamic, Electronic, and Spectroscopic Properties.Nanomaterials (Basel, Switzerland) · 2025Article
- Exploring the synergistic effect of MXene@ZIF-8 hybrid composites for water treatment.Scientific reports · 2025Article
- Analysis of heavy metal ions (Pb, Hg, Cr, Cd, As) capture & detection based on quinoline probe binding data.Scientific reports · 2025Article
- Halogen Bond via an Electrophilic π-Hole on Halogen in Molecules: Does It Exist?International journal of molecular sciences · 2024Article
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 at 2 institutions in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Theoretical research on the keto-enol tautomerization of 2-(2-Hydroxyphenyl)-1-aza azulene (2HPhAZ) and its thiol-thione (2MPhAZ) analouge has been performed using the density functional B3LYP method with the 6-311 + + G(2d,2p) basis set in gas and ethanol phases. The findings of the MO computation on the energy scale and the prediction of the frontier molecular orbital (FMO) energies demonstrate that the tautomeric structures exist in a static mixture in the ground state, with the enol and thiol structure being more stable than the keto and thione structures in gas phase. The ethanol solvent causes some reordering of the relative stability of 2HPhAZ and 2MPhAZ conformers. The geometries created at the B3LYP/6-311 + + G(2d,2p) level of theory were used for NBO analysis. In the tautomerization of 2HPhAZ and its mercapto analogue 2-(2-Mercaptophenyl)-1-azaazulene (2MPhAZ), it has been found that the O(S)-C sigma bond is weak due to n
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.