Evidence map›Paper›PMID 42470606›Full record

ArticleJournal of molecular modeling2026

Substituent-controlled donor binding and local reactivity in N-heterocyclic carbene copper amide complexes: a DFT study.

Frans Augusthinus Asmuruf, Darwanta Darwanta, Yuliana Ruth Yabansabra, Lodwyk Nomenzen Krimadi, Nada Pertiwi Papriani

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Article in Journal of molecular modeling, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.

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0citing papers in PubMed
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1 · What the graph read from it

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.

2 · The registry

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.

3 · Its place in the literature

Who cites it

0 citing papers in PubMed.

No citing paper in PubMed yet.

4 · The record

Corrections and comments

PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.

5 · Who and what money

Authors and funding

5 authors.

Frans Augusthinus AsmurufDepartment of Chemistry, Cenderawasih University, Jayapura, 99225, Indonesia. frans.asmuruf@fmipa.uncen.ac.id.ORCID http://orcid.org/0000-0002-3234-134X
Darwanta DarwantaDepartment of Chemistry, Cenderawasih University, Jayapura, 99225, Indonesia.ORCID http://orcid.org/0000-0003-0062-6794
Yuliana Ruth YabansabraDepartment of Chemistry, Cenderawasih University, Jayapura, 99225, Indonesia.ORCID http://orcid.org/0009-0001-6328-1095
Lodwyk Nomenzen KrimadiDepartment of Chemistry, Cenderawasih University, Jayapura, 99225, Indonesia.ORCID http://orcid.org/0009-0004-6103-3778
Nada Pertiwi PaprianiDepartment of Chemistry, Cenderawasih University, Jayapura, 99225, Indonesia.ORCID http://orcid.org/0000-0002-4197-7112

Funding

No grant is acknowledged in the PubMed record.

6 · The paper itself

Abstract

contextCarbene-metal-amide (CMA) complexes provide compact two-coordinate coinage-metal platforms in which an amide donor, a carbene acceptor, and a d

methodsGeometry optimizations, harmonic frequency analyses, single-point refinements, Kohn-Sham frontier-orbital calculations, Mulliken population analyses, natural bond orbital calculations, and finite-difference Fukui-function evaluations were carried out using Q-Chem 5.4 at the ωB97X-D/def2-TZVP level in the gas phase. Global conceptual-DFT descriptors were derived from frontier-orbital energies, and local Fukui indices were obtained from the Mulliken charges of neutral, N+1, and N-1 states on the parent geometry. No secondary density functional or explicit-solvent benchmark was included in the present work; this limitation is discussed explicitly in the revised manuscript.

Indexed as

Carbene-metal-amideCopper complexDensity functional theoryDonor adductFukui functionNBO analysisN-Heterocyclic carbeneSubstituent effect

Identifiers

PMID42470606

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