Anna Kaczmarek-Kędziera - Academia.edu (original) (raw)
Papers by Anna Kaczmarek-Kędziera
The Journal of Physical Chemistry A, 2019
A comprehensive understanding of the influence of the different structural elements for the molec... more A comprehensive understanding of the influence of the different structural elements for the molecular properties is crucial for improving the material design procedures in the field of photosensitive dyes. The present study provides a detailed analysys of the influence of the number of heteroatoms (nitrogens) and the lengths of the πelectron skeleton on the one-and two-photon absorption of the symmetric squaraine dyes. Extended computational study covers the conventional vertical excitation calculations within the TD-DFT formalisms as well as several advanced single-reference methods including double excitations such as CIS(D), SAC-CI and ADC(2). Additionally, the weaknesses of the vertical approach are investigated by including the geometry relaxation upon excitation via adiabatic and 0-0 treatment.
Scientific Reports
Squaraine dyes are known for their particular optical properties. They exhibit intense photochemi... more Squaraine dyes are known for their particular optical properties. They exhibit intense photochemically stable fluorescence in usually (near) infra red region that can be quenched by intermolecular interactions. Moreover, even the centrosymmetric dyes feature non-zero second harmonic generation upon aggregation. Therefore, the detailed knowledge of the squaraine dye interaction nature both in homogenic aggregates and with other species present in the environment can be of importance for the design of new materials of desired properties. In the present study, interaction in squaraine dimers is investigated with quantum chemistry tools. Four structures: two stacked and two hydrogen-bonded are analyzed in terms of supermolecular approach and symmetry-adapted perturbation theory. MP2C/aug-cc-pVTZ supermolecular calculations confirm the particular stability of the stacked dimers and the favoured dispersion attraction for the long-displaced system.
International Journal of Molecular Sciences
Two Cu(II) complexes, 1 and 2, with tridentate Schiff bases derived from 2-hydroxy-5-methylisopht... more Two Cu(II) complexes, 1 and 2, with tridentate Schiff bases derived from 2-hydroxy-5-methylisophthalaldehyde and histamine HL1 or 2-(2-aminoethyl)pyridine HL2, respectively, were obtained and characterized by X-ray crystallography, spectroscopic (UV-vis, fluorescence, IR, and EPR), magnetic, and thermal methods. Despite the fact that the chelate formed by the NNO ligand donors (C26-C25H2-C24H2-N23=C23H-C22-C19Ph(O1)-C2(Ph)-C3H=N3-C4H2-C5H2-C6 fragment) are identical, as well as the synthesis of Cu(II) complexes (Cu:L = 2:1 molar ratio) was performed in the same manner, the structures of the complexes differ significantly. The complex 1, {[Cu2(L1)Cl2]2[CuCl4]}·2MeCN·2H2O, consists of [Cu2(L1)Cl2]+ units in which Cu(II) ions are bridged by the HL1 ligand oxygen and each of these Cu(II) ions is connected with Cu(II) ions of the next dimeric unit via two bridging Cl− ions to form a chain structure. In the dinuclear [Cu2(L2)Cl3]⋅0.5MeCN complex 2, each Cu(II) is asymmetrically bridged by...
International Journal of Quantum Chemistry
Journal of Thermal Analysis and Calorimetry, 2016
Three different novel chitosan derivatives for medical or biotechnological applications have been... more Three different novel chitosan derivatives for medical or biotechnological applications have been successfully obtained by chemical modification of reactive amino and hydroxyl groups in chitosan chain. The modification has led to incorporation of different amount (one to three) of long-distanced amino and imine groups into each repeating unit. These highly functionalized chitosan derivatives were used as a matrix for magnetite nanoparticles. The thermal stability of all obtained chitosan materials has been determined using thermogravimetric analysis in oxidative and inert atmosphere. Chitosan containing two side substituents behaves differently from the other two, which is caused by the significant water uptake. Magnetite causes decrease in thermal stability of studied chitosan derivatives. The highest stability is observed for the nanocomposite obtained from chitosan with three side groups. The changes in the structure of the magnetite core have been observed above 600°C in nitrogen. Due to the different competitive reactions occurring in the modified chitosan, the proposed mechanism of thermal degradation is very complex. Keywords Modified chitosan Á Side group effect Á Thermogravimetric analysis Á Effect of water residue Á Thermal degradation mechanism
Journal of Photochemistry and Photobiology A: Chemistry, 2016
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](Journal of Coordination Chemistry, 2015
The accuracy of the Content should not be relied upon and should be independently verified with p... more The accuracy of the Content should not be relied upon and should be independently verified with primary sources of information. Taylor and Francis shall not be liable for any losses, actions, claims, proceedings, demands, costs, expenses, damages, and other liabilities whatsoever or howsoever caused arising directly or indirectly in connection with, in relation to or arising out of the use of the Content. This article may be used for research, teaching, and private study purposes. Any substantial or systematic reproduction, redistribution, reselling, loan, sub-licensing, systematic supply, or distribution in any form to anyone is expressly forbidden.
Tetrahedron Letters, 2012
ABSTRACT The synthesis of 2-(2-arylvinyl)- and 2,6-di(2-arylvinyl)dibenzo[1,2-b:4,5-b′]furan deri... more ABSTRACT The synthesis of 2-(2-arylvinyl)- and 2,6-di(2-arylvinyl)dibenzo[1,2-b:4,5-b′]furan derivatives for application in optoelectronics is described. Wittig reaction of the triphenylphosphonium bromides derived from diethyl 2,6-dimethylbenzofuro[5,6-b]furan-3,7-dicarboxylate with aryl aldehydes gave the products in 70–99% yield. The corresponding products derived from furfural and cinnamic aldehyde were also obtained. The prepared products reveal UV–Vis fluorescence with quantum yields, varying from 1% to 100%, and may be used as organic small molecule materials for organic light-emitting devices (OLED).
Physical Chemistry Chemical Physics, 2010
Journal of Molecular Modeling, 2012
A detailed analysis of the selected DFT functionals for the calculations of interaction-induced d... more A detailed analysis of the selected DFT functionals for the calculations of interaction-induced dipole moment, polarizability and first-order hyperpolarizability has been carried out. The hydrogen-bonded model chains consisting of HF, H 2 CO and H 3 N molecules have been chosen as a case study. The calculations of the components of the static electric properties using the diffuse Dunning's basis set (aug-cc-pVDZ) have been performed employing different types of density functionals (B3LYP, LC-BLYP, PBE0, M06-2X and CAM-B3LYP). Obtained results have been compared with those gained at the CCSD(T) level of theory. The counterpoise correction scheme, namely site-site function counterpoise, has been applied in order to eliminate basis set superposition error. The performed tests allow to conclude that the DFT functionals can provide a useful tool for prediction of the interaction-induced electric properties, however a caution has to be urged to their decomposition to the two-and many-body terms.
Physical chemistry chemical physics : PCCP, Jan 28, 2010
A detailed analysis of the interaction-induced linear and non-linear axial static electric dipole... more A detailed analysis of the interaction-induced linear and non-linear axial static electric dipole properties and the interaction energy of the model HCHO(HF)(n) (n = 1, 2) complexes is carried out using the HF SCF, MP2, CCSD and CCSD(T) levels of approximation combined with a wide range of basis sets, namely the correlation-consistent basis sets of Dunning and co-workers, the polarization-consistent basis sets of Jensen, and the recently reported polarized LPol sets. The results of this study show that even the smallest among the LPol sets, the LPol-ds and LPol-dl sets, yield interaction induced axial static electric dipole properties of an accuracy comparable to that obtained with the aug-cc-pVQZ basis set. Using the LPol-ds, the LPol-dl, and the LPol-fl sets we have estimated the induced electric properties and the interaction energy of the HCHO(HF)(n) (n = 1-9) complexes, the cooperative effects in these systems, and the two-body effects. The many-body analysis shows that the two...
European Journal of Inorganic Chemistry, 2014
ABSTRACT The kinetics of reduction of the mer-[RuIII(pic)3] complex (pic– = picolinato) by ascorb... more ABSTRACT The kinetics of reduction of the mer-[RuIII(pic)3] complex (pic– = picolinato) by ascorbic acid (AscH2) leading to formation of a red ruthenium(II) species have been studied spectrophotometrically by using both conventional mixing and stopped-flow methods. The reaction was followed as a function of the reductant concentration over a wide pH range (1.0–7.4). Electron transfer proceeds by an outer-sphere mechanism involving three protolytic forms of ascorbic acid, AscH2, AscH– and Asc2–, for which specific rate constants have been determined. The Gibbs' energy of activation was found to correlate linearly with the HOMO energies of the protolytic forms of the reductant. The mer-[RuIII(pic)3] complex is too sparingly soluble in water to inhibit the growth of the Escherichia coli (ATCC 8739) strain. Its cytotoxicity against non-tumorigenic cells precludes its potential use as an anticancer agent.
Tetrahedron Letters, 2010
An analysis of the products of the reaction of N 3-phenylbenzamidrazone with cis-1,2-cyclohexaned... more An analysis of the products of the reaction of N 3-phenylbenzamidrazone with cis-1,2-cyclohexanedicarboxylic anhydride at various temperatures is presented. The identification of the reaction products is carried on with the support of computational techniques. The most stable conformers of the isoindole and triazole derivatives are found within the DFT approach. The theoretical calculations reveal the possible structure of a triazole derivative not available experimentally because of the presence of two diastereoisomers of equal energy.
The Journal of Physical Chemistry A, 2019
A comprehensive understanding of the influence of the different structural elements for the molec... more A comprehensive understanding of the influence of the different structural elements for the molecular properties is crucial for improving the material design procedures in the field of photosensitive dyes. The present study provides a detailed analysys of the influence of the number of heteroatoms (nitrogens) and the lengths of the πelectron skeleton on the one-and two-photon absorption of the symmetric squaraine dyes. Extended computational study covers the conventional vertical excitation calculations within the TD-DFT formalisms as well as several advanced single-reference methods including double excitations such as CIS(D), SAC-CI and ADC(2). Additionally, the weaknesses of the vertical approach are investigated by including the geometry relaxation upon excitation via adiabatic and 0-0 treatment.
Scientific Reports
Squaraine dyes are known for their particular optical properties. They exhibit intense photochemi... more Squaraine dyes are known for their particular optical properties. They exhibit intense photochemically stable fluorescence in usually (near) infra red region that can be quenched by intermolecular interactions. Moreover, even the centrosymmetric dyes feature non-zero second harmonic generation upon aggregation. Therefore, the detailed knowledge of the squaraine dye interaction nature both in homogenic aggregates and with other species present in the environment can be of importance for the design of new materials of desired properties. In the present study, interaction in squaraine dimers is investigated with quantum chemistry tools. Four structures: two stacked and two hydrogen-bonded are analyzed in terms of supermolecular approach and symmetry-adapted perturbation theory. MP2C/aug-cc-pVTZ supermolecular calculations confirm the particular stability of the stacked dimers and the favoured dispersion attraction for the long-displaced system.
International Journal of Molecular Sciences
Two Cu(II) complexes, 1 and 2, with tridentate Schiff bases derived from 2-hydroxy-5-methylisopht... more Two Cu(II) complexes, 1 and 2, with tridentate Schiff bases derived from 2-hydroxy-5-methylisophthalaldehyde and histamine HL1 or 2-(2-aminoethyl)pyridine HL2, respectively, were obtained and characterized by X-ray crystallography, spectroscopic (UV-vis, fluorescence, IR, and EPR), magnetic, and thermal methods. Despite the fact that the chelate formed by the NNO ligand donors (C26-C25H2-C24H2-N23=C23H-C22-C19Ph(O1)-C2(Ph)-C3H=N3-C4H2-C5H2-C6 fragment) are identical, as well as the synthesis of Cu(II) complexes (Cu:L = 2:1 molar ratio) was performed in the same manner, the structures of the complexes differ significantly. The complex 1, {[Cu2(L1)Cl2]2[CuCl4]}·2MeCN·2H2O, consists of [Cu2(L1)Cl2]+ units in which Cu(II) ions are bridged by the HL1 ligand oxygen and each of these Cu(II) ions is connected with Cu(II) ions of the next dimeric unit via two bridging Cl− ions to form a chain structure. In the dinuclear [Cu2(L2)Cl3]⋅0.5MeCN complex 2, each Cu(II) is asymmetrically bridged by...
International Journal of Quantum Chemistry
Journal of Thermal Analysis and Calorimetry, 2016
Three different novel chitosan derivatives for medical or biotechnological applications have been... more Three different novel chitosan derivatives for medical or biotechnological applications have been successfully obtained by chemical modification of reactive amino and hydroxyl groups in chitosan chain. The modification has led to incorporation of different amount (one to three) of long-distanced amino and imine groups into each repeating unit. These highly functionalized chitosan derivatives were used as a matrix for magnetite nanoparticles. The thermal stability of all obtained chitosan materials has been determined using thermogravimetric analysis in oxidative and inert atmosphere. Chitosan containing two side substituents behaves differently from the other two, which is caused by the significant water uptake. Magnetite causes decrease in thermal stability of studied chitosan derivatives. The highest stability is observed for the nanocomposite obtained from chitosan with three side groups. The changes in the structure of the magnetite core have been observed above 600°C in nitrogen. Due to the different competitive reactions occurring in the modified chitosan, the proposed mechanism of thermal degradation is very complex. Keywords Modified chitosan Á Side group effect Á Thermogravimetric analysis Á Effect of water residue Á Thermal degradation mechanism
Journal of Photochemistry and Photobiology A: Chemistry, 2016
Journal of Coordination Chemistry, 2015
The accuracy of the Content should not be relied upon and should be independently verified with p... more The accuracy of the Content should not be relied upon and should be independently verified with primary sources of information. Taylor and Francis shall not be liable for any losses, actions, claims, proceedings, demands, costs, expenses, damages, and other liabilities whatsoever or howsoever caused arising directly or indirectly in connection with, in relation to or arising out of the use of the Content. This article may be used for research, teaching, and private study purposes. Any substantial or systematic reproduction, redistribution, reselling, loan, sub-licensing, systematic supply, or distribution in any form to anyone is expressly forbidden.
Tetrahedron Letters, 2012
ABSTRACT The synthesis of 2-(2-arylvinyl)- and 2,6-di(2-arylvinyl)dibenzo[1,2-b:4,5-b′]furan deri... more ABSTRACT The synthesis of 2-(2-arylvinyl)- and 2,6-di(2-arylvinyl)dibenzo[1,2-b:4,5-b′]furan derivatives for application in optoelectronics is described. Wittig reaction of the triphenylphosphonium bromides derived from diethyl 2,6-dimethylbenzofuro[5,6-b]furan-3,7-dicarboxylate with aryl aldehydes gave the products in 70–99% yield. The corresponding products derived from furfural and cinnamic aldehyde were also obtained. The prepared products reveal UV–Vis fluorescence with quantum yields, varying from 1% to 100%, and may be used as organic small molecule materials for organic light-emitting devices (OLED).
Physical Chemistry Chemical Physics, 2010
Journal of Molecular Modeling, 2012
A detailed analysis of the selected DFT functionals for the calculations of interaction-induced d... more A detailed analysis of the selected DFT functionals for the calculations of interaction-induced dipole moment, polarizability and first-order hyperpolarizability has been carried out. The hydrogen-bonded model chains consisting of HF, H 2 CO and H 3 N molecules have been chosen as a case study. The calculations of the components of the static electric properties using the diffuse Dunning's basis set (aug-cc-pVDZ) have been performed employing different types of density functionals (B3LYP, LC-BLYP, PBE0, M06-2X and CAM-B3LYP). Obtained results have been compared with those gained at the CCSD(T) level of theory. The counterpoise correction scheme, namely site-site function counterpoise, has been applied in order to eliminate basis set superposition error. The performed tests allow to conclude that the DFT functionals can provide a useful tool for prediction of the interaction-induced electric properties, however a caution has to be urged to their decomposition to the two-and many-body terms.
Physical chemistry chemical physics : PCCP, Jan 28, 2010
A detailed analysis of the interaction-induced linear and non-linear axial static electric dipole... more A detailed analysis of the interaction-induced linear and non-linear axial static electric dipole properties and the interaction energy of the model HCHO(HF)(n) (n = 1, 2) complexes is carried out using the HF SCF, MP2, CCSD and CCSD(T) levels of approximation combined with a wide range of basis sets, namely the correlation-consistent basis sets of Dunning and co-workers, the polarization-consistent basis sets of Jensen, and the recently reported polarized LPol sets. The results of this study show that even the smallest among the LPol sets, the LPol-ds and LPol-dl sets, yield interaction induced axial static electric dipole properties of an accuracy comparable to that obtained with the aug-cc-pVQZ basis set. Using the LPol-ds, the LPol-dl, and the LPol-fl sets we have estimated the induced electric properties and the interaction energy of the HCHO(HF)(n) (n = 1-9) complexes, the cooperative effects in these systems, and the two-body effects. The many-body analysis shows that the two...
European Journal of Inorganic Chemistry, 2014
ABSTRACT The kinetics of reduction of the mer-[RuIII(pic)3] complex (pic– = picolinato) by ascorb... more ABSTRACT The kinetics of reduction of the mer-[RuIII(pic)3] complex (pic– = picolinato) by ascorbic acid (AscH2) leading to formation of a red ruthenium(II) species have been studied spectrophotometrically by using both conventional mixing and stopped-flow methods. The reaction was followed as a function of the reductant concentration over a wide pH range (1.0–7.4). Electron transfer proceeds by an outer-sphere mechanism involving three protolytic forms of ascorbic acid, AscH2, AscH– and Asc2–, for which specific rate constants have been determined. The Gibbs' energy of activation was found to correlate linearly with the HOMO energies of the protolytic forms of the reductant. The mer-[RuIII(pic)3] complex is too sparingly soluble in water to inhibit the growth of the Escherichia coli (ATCC 8739) strain. Its cytotoxicity against non-tumorigenic cells precludes its potential use as an anticancer agent.
Tetrahedron Letters, 2010
An analysis of the products of the reaction of N 3-phenylbenzamidrazone with cis-1,2-cyclohexaned... more An analysis of the products of the reaction of N 3-phenylbenzamidrazone with cis-1,2-cyclohexanedicarboxylic anhydride at various temperatures is presented. The identification of the reaction products is carried on with the support of computational techniques. The most stable conformers of the isoindole and triazole derivatives are found within the DFT approach. The theoretical calculations reveal the possible structure of a triazole derivative not available experimentally because of the presence of two diastereoisomers of equal energy.