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Theoretical study of dihydrogen bonds between (XH)2, X = Li, Na, BeH, and MgH, and weak hydrogen bond donors (HCN, HNC, and HCCH).
The dihydrogen-bonded (DHB) complexes formed by (XH)2, with X = Li, Na, BeH, and MgH, with one, two, and four protonic molecules (HCN, HNC, and HCCH) have been studied. These complexes have beenExpand
Determination of the most stable structures of selected hydroxypyrones and their cations and anions
Equilibrium geometries of selected hydroxypyrones were determined using quantum-mechanical calculations. Computations were performed for all possible structures of pyromeconic acid, maltol,Expand
Relation between the substituent effect and aromaticity. Part II. The case of meta‐ and para‐homodisubstituted benzene derivatives
Thirty-two mono- and homodisubstituted benzene derivatives (meta and para isomers) were optimized at B3LYP/6-311+G** level of theory. The descriptors of cyclic π-electron delocalization: aromaticExpand
Avoiding pitfalls of a theoretical approach: the harmonic oscillator measure of aromaticity index from quantum chemistry calculations
The concept of the harmonic oscillator measure of aromaticity (HOMA) is based on comparing the geometrical parameters of a studied molecule with the parameters for an ideal aromatic system derivedExpand
Calculation of the HOMA model parameters for the carbon–boron bond
An extension of the harmonic oscillator model of aromaticity (HOMA) model to systems with carbon–boron bonds is presented. Model parameters were estimated using experimental and theoretical bondExpand
Structure modification of maltol (3-hydroxy-2-methyl-4H-pyran-4-one) upon cation and anion formation studied by vibrational spectroscopy and quantum-mechanical calculations
Maltol (3-hydroxy-2-methyl-4H-pyran-4-one) is widely known as metal ions chelator with many practical applications in catalysis, medicine and food chemistry. In this work, vibrational (FT-IR andExpand
Quantum chemical studies on tautomeric equilibria in chlorokojic and azidokojic acids
Abstract Tautomerism of protonated and neutral forms of chlorokojic and azidokojic acids was studied using quantum mechanical calculations. The computations were performed for all possible structuresExpand
Vibrational and computational study on maltol (3-hydroxy-2-methyl-4h-pyran-4-one) polymorphism
In this work, we present solid-state IR and Raman spectra of 3-hydroxy-2-methyl-4H-pyran-4-one, so-called maltol. Maltol is a natural, non-toxic compound used as a food additive. In coordinationExpand
Antioxidant properties of Aloe vera components: a DFT theoretical evaluation
Abstract Prediction of the antioxidant activity of three Aloe vera components (aloesone, aloe-emodin, and isoeleutheol) was performed based on density functional theory calculations using the B3LYPExpand
Molecular structures of oxovanadium(IV) complexes with maltol and kojic acid: a quantum mechanical study
Molecular structures of two complexes with antidiabetic properties, namely bis(maltolato)oxovanadium(IV) and bis(kojato)oxovanadium(IV), were investigated using quantum chemical methods. All possibleExpand