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A computational assessment of the O−H⋅⋅⋅O intramolecular hydrogen-bonding in substituted phenalenes: diverse degrees of covalence
The present article demonstrates a quantum chemical approach based on the Quantum Theory of Atoms-In-Molecules (QTAIM) to assess the O−H⋅⋅⋅O...
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A DFT theoretical investigation on the interplay effects between cation-π and intramolecular hydrogen bond interactions in the mesalazine⋯Fe2+ binary complex
A detailed study on mesalazine⋯Fe 2+ complex is performed using density functional theory calculations to show the interplay effects of cation–π and...
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DFT calculation of the interplay effects between cation–π and intramolecular hydrogen bond interactions of mesalazine drug with selected transition metal ions (Mn+, Fe2+, Co+, Ni2+, Cu+, Zn2+)
Density functional theory calculations are performed to determine the effect of cation- π and intramolecular hydrogen bond (IMHB) interactions on each...
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A comparative study of interplay effects between the cation-π and intramolecular hydrogen bond interactions in the various complexes of methyl salicylate with Mn+, Fe2+, Co+, Ni2+, Cu+, and Zn2+ cations
The interplay among two important noncovalent interactions involving aromatic ring is studied by means of density functional theory (DFT)...
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A detail investigation of synergistic effects between the intramolecular hydrogen bond and π-electron delocalization in 3-hydroxy prop-2-en thial and its derivatives
In the present work, a detailed investigation of synergistic effects between the intramolecular hydrogen bond (IMHB) and π-electron delocalization...
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Quantification of hydrogen bond energy based on equations using spectroscopic, structural, QTAIM-based, and NBO-based descriptors which calibrated by the molecular tailoring approach
ContextHydrogen bonds critically influence the structure and properties of both organic molecules and biomolecules, as well as supramolecular...
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Molecular chameleons in drug discovery
Molecular chameleons possess a flexibility that allows them to dynamically shield or expose polar functionalities in response to the properties of...
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Excited-state intramolecular proton transfer in 10-hydroxybenzoquinoline, 1-hydroxyanthraquinone, methyl salicylate and 4-methyl-2,6-diformyl phenol: a QM/MM–MD study
The reaction dynamics of excited-state intramolecular proton transfer (ESIPT) tautomerism in 10-hydroxybenzoquinoline (HBQ), 1-hydroxyanthraquinone...
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DFT investigation of physicochemical and antioxidant properties of fluorinated flavones
In the present research, the physicochemical properties including electronic and structural properties and antioxidant activity of six fluorinated...
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Computational Investigation of the Influence of the Acyl Group on the Reducing Abilities of Acylphloroglucinols
Several naturally occurring acylphloroglucinolsAcylphloroglucinols (ACPLs) exhibit good antioxidantAntioxidants properties. The...
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Investigation of structural, electronic, and antioxidant properties of calycopetrin and xanthomicrol as two polymethoxylated flavones using DFT calculations
Calycopetrin (Cal) and xanthomicrol (Xan) are extracted from various plant sources as polymethoxylated flavones and have extraordinary biological...
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A Comprehensive Theoretical Study of Amide Resonance, Intramolecular Hydrogen Bonding, and π-Electron Delocalization in Diformyl and Dithioformyl Amine
AbstractIn the present work, a comprehensive theoretical study of diformyl (DFA) and dithioformylamine (DTFA) were performed by various theoretical...
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Physicochemical and Toxicological Studies of the Polymorphic Modifications of the Rodenticidal Substance “Chlorophacinone”
AbstractThe results of studies of the polymorphism of the rodenticidal substance 2-[(4-chlorophenyl)phenylacetyl]-1H-indene-1,3(2H)-dione...
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Species-specific lipophilicities of fluorinated diketones in complex equilibria systems and their potential as multifaceted reversible covalent warheads
Combined molecular, physicochemical and chemical properties of electrophilic warheads can be applied to create covalent drugs with diverse facets....
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Ensemble completeness in conformer sampling: the case of small macrocycles
In this study we compare the three algorithms for the generation of conformer ensembles Biovia BEST, Schrödinger Prime macrocycle sampling (PMM) and...
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Competition Between the Intramolecular Hydrogen Bond and the π-Electron Delocalization in Some RAHB Systems: A Theoretical Study
In the present study, the competition between the intramolecular hydrogen bond (IMHB) and the π-electron delocalization (π-ED) in some derivatives of...
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Reactions of dimedone and alkyl orthoformates with and without activators
The experimental and theoretical studies of the reactions of 5,5-dimethylcyclohexane-1,3-dione (dimedone) with trimethyl- and triethyl orthoformates...
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On the performance of molecular tailoring approach for estimation of the intramolecular hydrogen bond energies of RAHB systems: a comparative study
In the current research, the performance of molecular tailoring approach (MTA) for estimation of the intramolecular hydrogen bond (IMHB) energies of...
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Solvent effects on the molecular stability, intramolecular hydrogen bond, and π-electron delocalization in the simple RAHB systems with different donors and acceptors: a quantum chemical study
In the present study, solvent effects on the molecular stability, intramolecular hydrogen bond (IMHB), and π-electron delocalization (π-ED) in some...
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Quantitative assessment of intramolecular hydrogen bonds in neutral histidine
Experimentalists recently characterized the difficulty in isolating gaseous histidine in its neutral form. To understand the factors which stabilize...
