ArticleJournal of molecular modeling2014
A B3LYP and MP2(full) theoretical investigation on the cooperativity effect between hydrogen-bonding and cation-molecule interactions and thermodynamic property in the 1: 2 (Na⁺: N-(Hydroxymethyl)acetamide) ternary complex.
Article in Journal of molecular modeling, 2014. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
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5 citing papers in PubMed, 12 citations in OpenAlex.
- A theoretical investigation on the synergetic effect of hydrogen-bonding interactions and thermodynamic property in the 1: 2 (azacyclopentane-2-one: N-methylolacetamide) ternary complex.Journal of molecular modeling · 2023Article
- Theoretical explanation for the pharmaceutical incompatibility through the cooperativity effect of the drug-drug intermolecular interactions in the phenobarbital∙∙∙paracetamol∙∙∙HJournal of molecular modeling · 2019Article
- Theoretical investigations into the intermolecular hydrogen-bonding interactions of N-(hydroxymethyl)acetamide dimers.Journal of molecular modeling · 2018Article
- Computational insight into complex structures of thorium coordination with N, N'- bis(3-allyl salicylidene)-o-phenylenediamine.Journal of molecular modeling · 2016Article
- A B3LYP and MP2(full) theoretical investigation into cooperativity effects, aromaticity and thermodynamic properties in the Na(+)⋯benzonitrile⋯H2O ternary complex.Journal of molecular modeling · 2014Article
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7 authors at 2 institutions in 1 country.
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Abstract
The cooperativity effects between the O/N-H∙∙∙O hydrogen-bonding and Na⁺∙∙∙O cation-molecule interactions in the 1: 2 (Na⁺: N-(Hydroxymethyl)acetamide) systems were investigated at the B3LYP/6-311++G**, MP2(full)/6-311++G** and MP2(full)/aug-cc-pvtz levels. The thermodynamic cooperativity calculations were also carried out for two pathways of the ternary-complex formation. The result shows that, in most ternary complexes, the O/N-H∙∙∙O and Na⁺∙∙∙O interactions are weakened in comparison with those in binary systems, leading to the anti-cooperativity effects, in particular in the complexes in which only the Na⁺∙∙∙O interactions exist. Shifts of electron density confirm the existence of anti-cooperativity. The increase of favorable enthalpic contribution leads to the positive cooperativity effect with negative ΔG(coop.) on forming the ternary complex by initial N-(Hydroxymethyl)acetamide dimer followed by addition of Na⁺. In forming the ternary complex by Na⁺∙∙∙N-(Hydroxymethyl)acetamide with the second N-(Hydroxymethyl)acetamide unit, the large unfavorable entropy change leads to the negative cooperativity effect with positive ΔG(coop.). The ternary complex is more easily formed by the pathway in which Na⁺ binds to N-(Hydroxymethyl)acetamide dimer.
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