ArticleJournal of computer-aided molecular design2026
Comparative quantum-chemical investigation of 2-chloro-N-(4-methoxyphenyl)acetamide and 2-(4-methoxyphenylamino)-2-oxoethyl meth/acrylate: DFT, TD-DFT, and non-covalent interaction analyses.
Article in Journal of computer-aided molecular design, 2026. 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
2 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
In this study, a comparative quantum-chemical investigation of 2-chloro-N-(4-methoxyphenyl)acetamide (p-acetamide), 2-(4-methoxyphenylamino)-2-oxoethyl acrylate (MPAEA), and 2-(4-methoxyphenylamino)-2-oxoethyl methacrylate (MPAEMA) was carried out to elucidate the effects of progressive structural modification on their electronic, spectroscopic, thermochemical, and non-covalent interaction properties. Geometry optimizations and electronic-structure calculations were performed within the framework of density functional theory using the 6-311G basis set. Electronic properties were analyzed through natural bond orbital (NBO) analysis, frontier molecular orbital (FMO) distributions, and global reactivity descriptors. The calculated HOMO-LUMO energy gaps revealed that MPAEA exhibits enhanced charge-transfer capability because of its conjugated acrylate structure, whereas MPAEMA shows a larger gap, suggesting higher electronic stability. Time-dependent density functional theory (TD-DFT) calculations were used to predict UV-Vis absorption features, revealing that structural modification significantly influences excitation energies and optical responses. Molecular electrostatic potential (MEP) maps and density of states (DOS/tDOS) analyses provided further insight into charge distribution and orbital contributions, highlighting increased electron delocalization in conjugated systems. Thermochemical analysis showed that thermal energy, heat capacity, and entropy increased systematically with temperature for all molecules, with MPAEMA exhibiting the highest thermodynamic values because of its extended molecular framework. Non-covalent interaction (NCI), density overlap regions indicator (DORI), and reduced density gradient (RDG) analyses revealed distinct weak-interaction patterns, confirming that structural complexity enhances interaction diversity and electron-density distribution. Overall, the results indicate that the transformation from the acetamide framework to acrylate and methacrylate derivatives significantly modifies the electronic structure, optical behavior, thermodynamic response, and interaction topology of methoxyphenyl-based molecular systems.
Indexed as
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.