Article
Chemistry, Applied
Manel Vega, Rosa M. Gomila, Jordi Pons, Antonio Frontera, Carmen Rotger, Antonio Costa
Summary: This paper reports the microwave-assisted synthesis of N-squaraines and the investigation of the optical characteristics of their dianions. These compounds exhibit intense fluorescence and high chemical stability.
Article
Chemistry, Physical
Zian Wang, Yufei Han, Qian Peng, Caiying Jiang, Huigang Wang
Summary: Polarized Raman spectra and HNMR were used to investigate the intermolecular interactions of methanol in different volume fractions with protic and aprotic solvents. The results showed that the C-O stretching frequency difference decreased as the dilution increased, and the difference varied in different solvents. This dilution process was identified as a cyclic cluster depolymerization process, and different hydrogen bond cyclic clusters were proposed for different volume fractions. This study is important for understanding the aggregation behavior of biomolecules and the structure of supramolecular self assembly.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Physical
Ibtissem Meriem Assaba, Seyfeddine Rahali, Youghourta Belhocine, Hamza Allal
Summary: Inclusion complexes of chloroquine drug with alpha-cyclodextrin and beta-cyclodextrin have been studied using the B97-3c composite method, revealing a thermodynamically favorable process with stronger intermolecular hydrogen bonding stabilizing the inclusion of chloroquine with beta-CD.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Spectroscopy
Binbin Xie, Ruirui Liu, Yufei Han, Han Xu, Caiying Jiang, Huizhen Wu, Huigang Wang
Summary: The isotropic and anisotropic component Raman spectra and H NMR of N-methylpyrrolidone (NMP)/carbon tetrachloride and NMP/methanol binary mixture at different volume fractions have been collected. The polarization Raman frequencies and frequency differences of C=O stretching vibration for NMP/methanol mixture show unique concentration-dependence and abrupt jump feature. It is found that the H-bond between solute and solvent does not destroy the noncoincidence (NCE) phenomenon, but has a significant synergistic effect on the NCE.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2023)
Article
Biochemistry & Molecular Biology
Patryk Rybczynski, Aleksander Smolarkiewicz-Wyczachowski, Jaroslaw Piskorz, Szymon Bocian, Marta Ziegler-Borowska, Dariusz Kedziera, Anna Kaczmarek-Kedziera
Summary: This study focused on the experimental and theoretical characterization of photophysical properties and photodegradation of newly obtained boron-dipyrromethene (BOPIDY) derivatives for biomedical applications. The results showed that exposure to UV light caused changes in absorption bands, leading to photodegradation over time.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2021)
Article
Chemistry, Applied
Carlos Benitez-Martin, Beatriz Donoso, Ivan Torres-Moya, Jesus Herrera, Angel Diaz-Ortiz, Francisco Najera, Pilar Prieto, Ezequiel Perez-Inestrosa
Summary: Pyrazine-decorated benzotriazole cores allow the orthogonal combination of two dipolar systems within a single molecule. The photophysical features of these derivatives showed remarkable differences depending on the substitution in the pyrazine ring of the benzotriazole core. Furthermore, these compounds exhibited good two-photon absorption properties, and TD-DFT calculations supported the experimental observations.
Article
Chemistry, Physical
Perumal Venkatesan, Subbiah Thamotharan, M. Judith Percino, Andivelu Ilangovan
Summary: Two asymmetrically substituted geminal amido-esters were synthesized, and the nature and strength of intramolecular resonance assisted hydrogen bond (RAHB) and non-RAHB were studied. The crystal structures were characterized by X-ray analysis and intermolecular interaction energies were quantified using different methods. The theoretical charge density analysis revealed closed-shell characteristics in the interactions, and the crystal packing was analyzed based on the energy frameworks.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Materials Science, Multidisciplinary
Emile Haurat, Jean-Paul Crocombette, Marc Tupin
Summary: Using Density Functional Theory, the interactions of hydrogen atoms with point defects in monoclinic zirconia were calculated. The substitution of Zr atoms by Nb and Sn, as well as oxygen vacancies, were considered. Various charges for the complexes formed by hydrogen atoms and the defects were examined. The findings showed little interaction between H and Sn atoms, weak binding between H and Nb atoms, and strong binding between hydrogen atoms and oxygen vacancies. The stable form of hydrogen was observed to vary with the Fermi level in zirconia, and the concentrations of different forms of hydrogen were calculated using a thermodynamical model. The study provided insights into the variation of hydrogen diffusion coefficient through the oxide layer in zirconia.
Article
Engineering, Environmental
Qi Sun, Ning Ding, Chaofeng Zhao, Jie Ji, Shenghua Li, Siping Pang
Summary: The effective strategy based on positional isomerism has been proposed to enhance the density of energetic materials and led to the synthesis of a high-density nitramino compound 2 with improved detonation performance compared to the original material 1.
CHEMICAL ENGINEERING JOURNAL
(2022)
Article
Chemistry, Physical
Yanxiang Liu, Yuanlin Li, Aijun Li, Yu Gao, Xiao-Feng Wang, Ritsuko Fujii, Shin-ichi Sasaki
Summary: In this study, a series of 2,4-bis[4-(N, N-dibutylamino)phenyl] squaraine (SQ) derivatives with different numbers of hydroxyl groups were hybridized with Ti3C2Tx MXene nanosheets to form organic-inorganic hybrid photocatalysts for water-splitting hydrogen evolution. The optimized mass ratios of SQ@Ti3C2Tx were 4 wt% for each SQ, and the best hydrogen evolution reaction (HER) rate of 28.6 lmol h-1 g-1 was achieved by SQ-3 with four OH groups. The photocatalytic ability of the hybrid is attributed to the excellent light harvesting of SQ dye, sufficient active sites of Ti3C2Tx, and efficient separation and transfer of the photogenerated charges via heterojunction between SQ aggregates and Ti3C2Tx. This work provides new insights for further exploration of MXene-based hybrid nanomaterials for water splitting hydrogen evolution.
JOURNAL OF COLLOID AND INTERFACE SCIENCE
(2023)
Article
Chemistry, Multidisciplinary
German Barcenas, Austin Biaggne, Olga A. Mass, Christopher K. Wilson, Olena M. Obukhova, Olga S. Kolosova, Anatoliy L. Tatarets, Ewald Terpetschnig, Ryan D. Pensack, Jeunghoon Lee, William B. Knowlton, Bernard Yurke, Lan Li
Summary: Squaraine dyes, with their favorable electronic and photophysical properties, have attracted considerable attention recently. The impact of substituents on these properties can be studied through both experimental and theoretical methods, potentially providing a foundation for designing rules for excitonic applications.
Article
Chemistry, Inorganic & Nuclear
Manel Vega, Salvador Blasco, Enrique Garcia-Espana, Bartolome Soberats, Antonio Frontera, Carmen Rotger, Antonio Costa
Summary: The monoanion of cyano-N-squaraine generates intense fluorescence turn-on response in the presence of Ag(i), where Ag(i) ions function as both a Lewis acid and coordinating metal. This effect is highly selective for Ag(i) compared to other metals, as demonstrated by experimental evidence and DFT calculations.
DALTON TRANSACTIONS
(2021)
Article
Biochemistry & Molecular Biology
Carolina E. Galvez, Mariana Rocha, Margarita B. Villecco, Gustavo A. Echeverria, Oscar E. Piro, Maria del H. Loandos, Diego M. Gil
Summary: The compound 9-hydroxyeucaliptol was synthesized and characterized using various spectroscopic techniques, with its molecular geometry investigated both experimentally and theoretically. The crystal structure of 9-hydroxyeucaliptol reveals a specific arrangement stabilized by hydrogen bonding, with significant contributions from electrostatic energy in the supramolecular assembly.
JOURNAL OF MOLECULAR MODELING
(2021)
Article
Energy & Fuels
Wenfeng Fu, Kanghai Yu, Hao Song, Kai Zhang, Weijie Yang
Summary: A new descriptor was proposed in this study to accelerate the evaluation of different amine pairings and successfully establish a relationship between hydrogen bond strength and reaction energy barrier, providing theoretical guidance for the design of mixed amines.
Article
Chemistry, Physical
Christoph Lambert, Joscha Hoche, Maximilian H. Schreck, Marco Holzapfel, Alexander Schmiedel, Joshua Selby, Arthur Turkin, Roland Mitric
Summary: In this study, a squaraine heterotriad composed of three different covalently linked squaraine chromophores was synthesized, and its absorption spectra were analyzed using Kasha's exciton coupling theory. Experimental and simulation results indicate that energy transfer from one terminal squaraine chromophore to another occurs within 30 fs. The study also highlights the relationship between internal conversion and energy transfer in the intermediate to weak coupling regime, attributed to excitation localization caused by molecular vibrations.
JOURNAL OF PHYSICAL CHEMISTRY A
(2021)
Article
Chemistry, Physical
P. Jasik, J. Franz, D. Kedziera, T. Kilich, J. Kozicki, J. E. Sienkiewicz
Summary: In this theoretical study, the two-channel decay process of the diatomic silver anion (Ag2-) was investigated by calculating ground state potential energy curves, estimating electron autodetachment lifetimes, and implementing quantum dynamics methods for rotational dissociation. The results were verified by comparison with experimental data.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Katarzyna Madajczyk, Piotr S. Zuchowski, Filip Brzek, Lukasz Rajchel, Dariusz Kedziera, Marcin Modrzejewski, Michal Hapka
Summary: This study introduces a dataset of 24 high-spin dimers with diverse interaction types and analyzes the performance of various wave function methods and density functional theory approaches. The dataset presents a challenge to approximate methods due to the wide range of interaction energy strengths, particularly in the dispersion-dominated and mixed-type subsets. The electrostatic subset, on the other hand, shows smaller errors compared to the other subsets.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Computer Science, Interdisciplinary Applications
Katharina Boguslawski, Aleksandra Leszczyk, Artur Nowak, Filip Brzek, Piotr Szymon Zuchowski, Dariusz Kedziera, Pawel Tecmer
Summary: PyBEST is a fully-fledged modern electronic structure software package developed at Nicolaus Copernicus University in Torun, providing an efficient and reliable platform for electronic structure calculations at the interface between chemistry and physics. It is written primarily in Python with additional parts in C++, interfaced using Pybind11, and features unique electronic structure methods, analysis tools, and visualization. PyBEST is easy to use, to code, and to interface with other software packages, with modularity allowing for future enhancements and convenient hosting of additional Python packages and software libraries.
COMPUTER PHYSICS COMMUNICATIONS
(2021)
Article
Chemistry, Multidisciplinary
Anna Kaczmarek-Kedziera, Borys Osmialowski, Piotr S. Zuchowski, Dariusz Kedziera
Summary: This study investigates the influence of hydrogen bonding on the one- and two-photon absorption of squaraine dyes using quantum chemistry tools, focusing on the effect of sulfur-oxygen substitution on the properties of the dyes. Various structural modifications were found to lead to controlled adjustment of electron density distribution and absorption properties, with calculations supporting tailored one- or two-photon absorption and highlighting the impact of substituents on the interaction energy.
FRONTIERS IN CHEMISTRY
(2022)
Article
Chemistry, Physical
Marta Dudek, Anna Kaczmarek-Kedziera, Radoslaw Deska, Jakub Trojnar, Patryk Jasik, Piotr Mlynarz, Marek Samoc, Katarzyna Matczyszyn
Summary: This study investigates the linear and nonlinear optical properties of two-photon absorbing azobenzene compounds through experimental and theoretical approaches. The effects of pi-conjugation and substituents on these properties are also explored.
JOURNAL OF PHYSICAL CHEMISTRY B
(2022)
Article
Chemistry, Physical
Bilel Mehnen, Piotr Zuchowski, Dariusz Kedziera, Roberto Linguerri, Majdi Hochlaf
Summary: The electronic structure and spectroscopy of the 29 lowest electronic states of AuO+ cation were studied using ab initio multiconfigurational methods. The potentials and spectroscopic parameters of these states were determined, and the effects of spin-orbit coupling were also investigated. Additionally, the adiabatic ionization energy of the AuO molecule was calculated with several corrections. This study provides important insights for the assignment of spectra of AuO+ cation and AuO diatomic.
JOURNAL OF PHYSICAL CHEMISTRY A
(2022)
Article
Biochemistry & Molecular Biology
Magdalena Barwiolek, Dominika Jankowska, Anna Kaczmarek-Kedziera, Slawomir Wojtulewski, Lukasz Skowronski, Tomasz Rerek, Pawel Popielarski, Tadeusz M. Muziol
Summary: Two macrocyclic Schiff bases derived from o-phenylenediamine and 2-hydroxy-5-methylisophthalaldehyde or 2-hydroxy-5-tert-butyl-1,3-benzenedicarboxaldehyde were synthesized and characterized. The study determined their geometry in solution and in the solid phase, and analyzed the intermolecular interactions in the crystal structure. Luminescence studies showed significant quantum efficiency and emission in various solvents and in the solid state. Thin layers of the compounds deposited on Si(111) exhibited broad emission, suggesting potential applications in LED diodes.
Article
Chemistry, Inorganic & Nuclear
Simran Chaudhary, Dariusz Kedziera, Liliana Dobrzanska
Summary: In this study, a new flexible dipodal ligand 1,3-bis[(imidazol-2-yl) thiomethyl]benzene was used to form a series of Ag(I) complexes with different coordination geometries. The presence of an amine group in the ligand facilitated the formation of hydrogen bonds.
Article
Chemistry, Inorganic & Nuclear
Magdalena Barwiolek, Dominika Jankowska, Anna Kaczmarek-Kedziera, Tadeusz M. Muzio
Summary: Two compounds were synthesized and their crystal structures were determined by X-ray crystallography. The intermolecular interactions in the crystal structures were analyzed, and the influence of solvents on the crystal lattice was investigated. The fluorescence properties of the compounds in different states and solvents were studied, and their sensing abilities towards Zn2+ ions were evaluated. Thin layers of the compounds were also prepared and examined using various microscopy techniques.
Article
Polymer Science
Malgorzata Sypniewska, Anna Kaczmarek-Kedziera, Alexandra Apostoluk, Vitaliy Smokal, Anastasiia Krupka, Robert Szczesny, Beata Derkowska-Zielinska
Summary: The aim of this study was to investigate the influence of various StQ substituents on the luminescence, structural, and optical properties of StQ-containing copolymers. The study found that the change in the nature of the substituent affects the emission band wavelength and can cause a transition in fluorescence color. FTIR and Raman spectroscopies were used to measure the structural properties, while absorbance measurements provided the optical parameters. Computational DFT analysis supported the application of these systems in optoelectronic devices.
Article
Chemistry, Physical
Eya Derbali, Yosra Ajili, Bilel Mehnen, Piotr S. Zuchowski, Dariusz Kedziera, Muneerah Mogren Al-Mogren, Nejm-Edine Jaidane, Majdi Hochlaf
Summary: Currently, the explicitly correlated coupled cluster method is commonly used to generate multi-dimensional potential energy surfaces of van der Waals complexes of small molecular systems. However, this method is not computationally feasible for medium and large molecules containing clusters. This study focuses on the interaction between the polar molecule benzonitrile and helium, and presents an accurate enough electronic structure approach to map the potential energy surfaces of complex organic molecules interacting with surrounding gases.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Multidisciplinary
Simran Chaudhary, Dariusz Kedziera, Zbigniew Rafinski, Liliana Dobrzanska
Summary: Polymorph screenings were performed for two related dipodal N-donor ligands containing a biphenyl core, revealing solvent-induced polymorphism.
Article
Chemistry, Physical
Aleksandra Leszczyk, Tibor Dome, Pawel Tecmer, Dariusz Kedziera, Katharina Boguslawski
Summary: This study models the potential energy profiles of the UO2 (NCO)Cl-2(-) -> NUOCl2- + CO2 reaction pathway using different pCCD methods. The relative energies of intermediates and transition states are predicted. Orbital-pair correlation analysis sheds light on the formation and breaking of bonds.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Dariusz Kedziera, Guntram Rauhut, Attila G. Csaszar
Summary: This study investigates the structures, energies, and vibrational properties of a series of complexes formed by molecular ions and He solvent. New basis sets are designed to improve the accuracy of electronic structure calculations. The focal-point-analysis technique is used to determine the energies of key reactions. The vibrational fundamentals of the complexes are determined using advanced computational methods.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
