Search Results - "Zborowski, Krzysztof K."

Pyrrole and Pyridine in the Water EnvironmentEffect of Discrete and Continuum Solvation Models by Zborowski, Krzysztof K, Poater, Jordi

“…Properties of pyrrole and pyridine molecules upon different hydrations were investigated through density functional theory. Complexes of studied molecules with…”
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Pristine and alkali and alkaline earth metals encapsulated B36N36 nanoclusters as prospective delivery agents and detectors for 5‐fluorouracil anticancer drug by Shakerzadeh, Ehsan, Zborowski, Krzysztof K., Anota, Ernesto Chigo, Nguyen, Minh Tho

“…Quantum chemical investigation using density functional theory (DFT) approach is performed to assess the interactions of the anticancer 5‐fluorouracil (FU)…”
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Substituent Effect versus AromaticityA Curious Case of Fulvene Derivatives by Wieczorkiewicz, Pawel A., Zborowski, Krzysztof K., Krygowski, Tadeusz M., Szatylowicz, Halina

“…A computational study on amino- and nitro-substituted penta- and heptafulvenes reveals the interplay between the aromaticity and the substituent effect (SE)…”
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Antioxidant properties of Aloe vera components: a DFT theoretical evaluation by Reza Nazifi, S Mohamad, Asgharshamsi, Mohammad H, Dehkordi, Mehrdad M, Zborowski, Krzysztof K

“…Prediction of the antioxidant activity of three components (aloesone, aloe-emodin, and isoeleutheol) was performed based on density functional theory…”
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A Comparative DFT Study on the Antioxidant Activity of Some Novel 3‐Hydroxypyridine‐4‐One Derivatives by Dehkordi, Mehrdad M., Asgarshamsi, Mohammad H., Fassihi, Afshin, Zborowski, Krzysztof K.

“…The current study on the antioxidant activity of kojic acid and 3‐hydroxypyridine‐4‐one derivatives was performed by implementation of density functional…”
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Synthesis, spectroscopy, and theoretical calculations of some 2-thiohydantoin derivatives as possible new fungicides by Kobyłka, Katarzyna, Żuchowski, Grzegorz, Tejchman, Waldemar, Zborowski, Krzysztof K.

“…We present the synthesis and structure determination for two thiohydantoin compounds (5-benzylidene-2-sulfanylideneimidazolidin-4-one and…”
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Why are rhodanines less efficient reagents in Diels–Alder reactions than isorhodanines? A quantum chemical study by Tejchman, Waldemar, Michalski, Michal, Zborowski, Krzysztof K., Berski, Slawomir

“…The reactivity of the 5-arylidenerhodanine and 5-arylideneisorhodanine derivatives in reactions with dimethyl maleate was computationally studied at the…”
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Solvent influence on intramolecular interactions and aromaticity in meta and para nitroanilines by Zborowski, Krzysztof K., Szatyłowicz, Halina, Krygowski, Tadeusz M.

“…Theoretical density functional theory (B3LYP/6-31G**) was used to study the intra- and intermolecular interactions of nitrobenzene, aniline, and meta and para…”
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Bond length interrelations in benzenoid hydrocarbons and their heteroatom analogues by Zborowski, Krzysztof K., Krygowski, Tadeusz M.

“…[Display omitted] The geometries of some benzenoid hydrocarbons and their analogues with XY (XY=BB, BC, BN, CN, and NN) bonds have been determined at the…”
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Towards physical interpretation of substituent effects: the case of N- and C3-substituted pyrrole derivatives by Zborowski, Krzysztof K., Szatylowicz, Halina, Stasyuk, Olga A., Krygowski, Tadeusz M.

“…Classical and reverse substituent effects were studied for pyrrole derivatives. Two extensive sets of pyrrole derivatives with NO, NO 2 , CN, CF 3 , COMe,…”
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Theoretical study on the molecular tautomerism of the 3-hydroxy-pyridin-4-one system by Zborowski, Krzysztof K., Mohammadpour, Mehrdad, Sadeghi, Amir, Proniewicz, Leonard M.

“…3-hydroxy-pyridin-4-one is a parent molecule for the family of hydroxypyridinones that are known in coordination chemistry as efficient metal ions chelators…”
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Molecular properties of selenomaltols: new interesting ligands for bioactive metal complexes by Tejchman, Waldemar, Proniewicz, Leonard M., Zborowski, Krzysztof K.

“…Properties of numerous selenium derivatives of maltol (3‐hydroxy‐2‐methyl‐4H‐pyran‐4‐one), which is an important ligand in medicinal chemistry, were studied…”
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Calculation of the HOMA model parameters for the carbon–boron bond by Zborowski, Krzysztof K., Alkorta, Ibon, Elguero, Jose, Proniewicz, Leonard M.

“…An extension of the harmonic oscillator model of aromaticity (HOMA) model to systems with carbon–boron bonds is presented. Model parameters were estimated…”
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HOMA parameters for the boron–boron bond: How the introduction of a BB bond influences the aromaticity of selected hydrocarbons by Zborowski, Krzysztof K., Alkorta, Ibon, Elguero, Jose, Proniewicz, Leonard M.

“…An extension of the harmonic oscillator model of aromaticity (HOMA) model for systems with boron–boron bonds is presented. For the first time, the parameters…”
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Quantum mechanical study of the tautomerism and molecular spectra of 2-hydroxy-3-methyl-2-cyclopenten-1-one by Zborowski, Krzysztof K., Grybos, Ryszard, Wesełucha-Birczyńska, Aleksandra, Kim, Younkyoo, Proniewicz, Leonard M.

“…2-Hydroxy-3-methyl-2-cyclopenten-1-one (Hmcp) is a natural compound showing many chemical similarities to hydroxypyrones, which have been tested to act as…”
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Phosphonic drugs: Experimental and theoretical spectroscopic studies of fosfomycin by Chruszcz-Lipska, Katarzyna, Zborowski, Krzysztof K., Podstawka-Proniewicz, Edyta, Liu, Shaoxuan, Xu, Yizhuang, Proniewicz, Leonard M.

“…pH and time-dependant changes of fosfomycin molecular structure in an aqueous solution are studied by Raman, NMR, and generalized 2D correlation…”
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Aromatic properties of 8-hydroxyquinoline and its metal complexes by Zborowski Krzysztof, Solá Miquel, Poater Jordi, Proniewicz Leonard

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Maria Skłodowska-Curie, a brilliant child and a talented teacher by Krzysztof K. Zborowski

“…No disponible…”
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Aromaticity of benzene in condensed phases. A case of a benzene–water system by Zborowski, Krzysztof K.

“…[Display omitted] •A theoretical study on aromaticity of benzene in a condensed phase.•Determination of benzene aromaticity in the water environment.•Only…”
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An atoms-in-molecules study on selected tautomeric triads by Zborowski, Krzysztof K.

“…[Display omitted] ► A theoretical QTAIM study of tautomeric equilibria. ► Estimation of atomic energies in various environments. ► Huge energy changes of…”
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