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Phosphorus-Nitrogen Compounds Part 74. Syntheses of (p-dimethylamino)benzyl-spiro-(N/N)-cyclotriphosphazenes: structural characterizations, bioactivity studies, DFT calculations and reactivity parameters

SSRN

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SSRN 2024年

作者： Okumuş, Aytuğ Tanrıkulu, Güler İnci Zülfikaroğlu, Ayşin Elmas, Gamze Kılıç, Zeynel Hökelek, Tuncer Açık, Leyla Nurjanah, Desi Department of Chemistry Amasya University Amasya05100 Turkey Department of Chemistry Graduate School of Natural and Applied Sciences Ankara University Ankara06110 Turkey Department of Chemistry Ankara University Ankara06100 Turkey Department of Physics Hacettepe University Ankara06800 Turkey Department of Biology Gazi University Ankara06500 Turkey

Heterocyclic inorganic-organic hybrid phosphazenes are increasingly subject to research, since they may be considered as important materials for humans and society due to their applications in chemistry, technology, biochemistry and medicine. Therefore, tetrachloro(p-dimethylamino)benzylcyclotriphosphazenes (4, 5 and 6) and their secondary amino cyclotriphosphazene derivatives (4a-6d) were synthesized and their structures were characterized by MS, FTIR and NMR techniques. Beside, the molecular and crystal structures of 4, 4b and 6a were illuminated by single crystal X-ray diffraction technique, and their Hirshfeld surface (HS) analyzes were also carried out to visualize the intermolecular interactions in the crystals. On the other hand, antimicrobial activity tests were performed and the results obtained according to the broth microdilution method showed that the compounds were highly effective against E. coli and K. pneumoniae. In addition, the interactions of these compounds with the 5'-G/GATCC-3' and 5'-A/AGCTT-3' sequences of DNA were evaluated by examining BamHI and HindIII restriction enzyme digestion. The quantum chemical calculations of 4, 4b and 6a were performed using Density Functional Theory (DFT), and their experimental geometrical parameters were compared with the theoretical ones. Natural bond orbitals (NBOs) were determined and the reactivity parameters were also calculated using HOMO-LUMO energies. © 2024, The Authors. All rights reserved.

关键词： Density functional theory

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Molecular Orbital Electronic Instability in the van der Waals Kagomé Semiconductor Nb3Cl8: Exploring Future Directions

arXiv

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arXiv 2024年

作者： Haraguchi, Yuya Yoshimura, Kazuyoshi Department of Applied Physics and Chemical Engineering Tokyo University of Agriculture and Technology Koganei Tokyo184-8588 Japan Department of Chemistry Graduate School of Science Kyoto University Kyoto606-8502 Japan Department of Energy and Hydrocarbon Chemistry Graduate School of Engineering Kyoto University Nishikyo-ku Kyoto615-8510 Japan

Nb3Cl8, a cluster Mott insulator with a distinctive magnetic molecular orbital structure organized into a breathing kagomé lattice, showcases critical phase transitions under specialized conditions. By transitioning from paramagnetic to nonmagnetic states below 90 K, we clarified this behavior through combined nuclear magnetic resonance and low-temperature X-ray diffraction studies, pointing to charge disproportionation as the driving force. Subsequent investigations via angle-resolved photoemission spectroscopy and first-principles calculations have disclosed topologically flat bands, confirming advanced electronic characteristics in Nb3Cl8. These discoveries not only deepen our comprehension of Mott insulators but also broaden our grasp of the dynamic interrelations among topology, electron interactions, and quantum phenomena in two-dimensional systems. The research on Nb3Cl8 thus lays foundational knowledge for advancing the exploration of quantum states in complex material systems, marking it as a critical model in the ongoing evolution of condensed matter physics. © 2024, CC BY.

关键词： Mott insulators

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Isolation and identification of natural green and yellow pigments from pineapple pulp and peel

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Materials Today: Proceedings 2022年 63卷 S406-S410页

作者： Hamidin, Nurul Ain Shahanaz Abdullah, Shakila Nor, Farhah Husna Mohd Hadibarata, Tony Department of Technology and Natural Resources Faculty of Applied Sciences and Technology Universiti Tun Hussein Onn Malaysia Pagoh Education Hub 84600 Pagoh Muar Johor Malaysia Department of Physics and Chemistry Faculty of Applied Sciences & Technology Universiti Tun Hussein Onn Malaysia Pagoh Education Hub 84600 Pagoh Muar Johor Malaysia Environmental Engineering Program Curtin University Malaysia CDT250 Miri 98009 Malaysia

The isolation of pineapple pulp and peels can produce natural pigments which contain bioactive compounds that have an antimicrobial effect and benefit human health. Therefore, the aim of this study is to isolate the green and yellow pigments from the pineapple pulp and peels. The isolated pigments were used for phytochemical analysis and antimicrobial activity. These pigments were identified by Fourier transform infrared (FTIR) spectroscopy and Ultraviolet–Visible (UV–Vis). These pigments present phytochemicals have the potential to act as antimicrobial agents. This study would be one of the alternatives in developing food colouring that is beneficial in preserving the quality of food against foodborne pathogens using both isolated pigments. © 2022

关键词： Fourier transform infrared spectroscopy

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Anomalous properties of spark plasma sintered boron nitride solids

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Materials Today 2025年 86卷 42-51页

作者： Biswas, Abhijit Serles, Peter Alvarez, Gustavo A. Schimpf, Jesse Hache, Michel Kong, Jonathan Demingos, Pedro Guerra Yuan, Bo Pieshkov, Tymofii S. Li, Chenxi Puthirath, Anand B. Gao, Bin Gray, Tia Zhang, Xiang Murukeshan, Jishnu Vajtai, Robert Dai, Pengcheng Singh, Chandra Veer Howe, Jane Zou, Yu Martin, Lane W. Clancy, James Patrick Tian, Zhiting Filleter, Tobin Ajayan, Pulickel M. Department of Materials Science and Nanoengineering Rice University HoustonTX77005 United States Department of Mechanical & Industrial Engineering University of Toronto 5 King's College Road TorontoM5S 3G8 Canada Sibley School of Mechanical and Aerospace Engineering Cornell University IthacaNY14853 United States Department of Materials Science and Engineering University of California Berkeley94720 United States Department of Materials Science and Engineering University of Toronto 184 College St TorontoM5S 3E4 Canada Department of Physics and Astronomy McMaster University HamiltonL8S 4M1 Canada Applied Physics Graduate Program Smalley-Curl Institute Rice University HoustonTX77005 United States Department of Physics and Astronomy Rice University HoustonTX77005 United States Materials Sciences Division Lawrence Berkeley National Laboratory Berkeley94720 United States

Hexagonal boron nitride (h-BN) is a brittle ceramic with a layered structure, however, recent experiments have suggested that inter-layer structural engineering could be key to new structural and functional properties. Here we report the scalable bulk synthesis of high-density crystalline h-BN solids, by using high-temperature spark plasma sintering (SPS) of h-BN powders, which show high values of mechanical strength, ductility, dielectric constant, thermal conductivity, and exceptional neutron radiation shielding capability. Through exhaustive characterizations we reveal that SPS induces non-basal plane crystallinity, twisting of layers, and facilitates inter-grain fusion with a high degree of in-plane alignment across macroscale dimensions, resulting in near-theoretical density and improved properties. Our findings highlight the importance of material design, via new approaches such as layer twisting and interlayer interconnections, to create novel ceramics with properties that could go beyond their intrinsic limits. © 2025

关键词： Ductility

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Advancing hybrid quantum-classical algorithms via mean operators

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Physical Review A 2023年第1期108卷 L010401-L010401页

作者： Donggyu Kim Pureum Noh Hyun-Yong Lee Eun-Gook Moon Department of Physics Korea Advanced Institute of Science and Technology (KAIST) Daejeon 34141 Korea Department of Applied Physics Graduate School Korea University Sejong 30019 Korea Division of Display and Semiconductor Physics Korea University Sejong 30019 Korea Interdisciplinary Program in E·ICT-Culture-Sports Convergence Korea University Sejong 30019 Korea

Hybrid quantum-classical algorithms have been suggested to control the quantum entanglement of many-body systems in noisy intermediate-scale quantum technology, and yet their applicability is limited by the numbers of qubits and quantum operations. Here, we propose a mean-operator theory which overcomes limitations by combining the advantages of hybrid algorithms and standard mean-field theory. We demonstrate that an introduction of a mean operator prepares an entangled target many-body state with a significantly reduced number of quantum operations. We also show that a class of mean operators is expressed as time-evolution operators, which indicates that our theory is directly applicable to quantum simulations with Rydberg atoms and trapped ions.

关键词： Atom & ion trapping & guiding Quantum algorithms Quantum phase transitions Quantum simulation Strongly correlated systems Ultracold gases Symmetries in condensed matter Tensor network methods Variational wave functional methods

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Correlation between complex spin textures and the magnetocaloric and Hall effects in Eu(Ga1−xAlx)4 (x=0.9, 1)

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Physical Review B 2025年第16期111卷 165136-165136页

作者： Kelly J. Neubauer Kevin Allen Jaime M. Moya Mason L. Klemm Feng Ye Zachary Morgan Lisa DeBeer-Schmitt Wei Tian Emilia Morosan Pengcheng Dai Department of Physics and Astronomy Rice University Houston Texas 77005 USA Smalley-Curl Institute Rice University Houston Texas 77005 USA Rice Center for Quantum Materials Rice University Houston Texas 77005 USA Applied Physics Graduate Program Rice University Houston Texas 77005 USA Present address: Department of Chemistry Princeton University Princeton New Jersey 08544 USA. Neutron Scattering Division Oak Ridge National Laboratory Oak Ridge Tennessee 37831 USA

Determining the electronic phase diagram of a quantum material as a function of temperature (T) and applied magnetic field (H) forms the basis for understanding the microscopic origin of transport properties, such as the anomalous Hall effect (AHE) and topological Hall effect (THE). For many magnetic quantum materials, including EuAl4, a THE arises from a topologically protected magnetic skyrmion lattice with a nonzero scalar spin chirality. We identified a square skyrmion lattice (sSkL) peak in Eu(Ga1−xAlx)4 (x=0.9) identical to the peak previously observed in EuAl4 by performing neutron-scattering measurements throughout the phase diagram. Comparing these neutron results with transport measurements, we found that in both compounds the maximal THE does not correspond to the sSkL area. Instead of the maximal THE, the maximal magnetocaloric-effect boundaries better identify the sSkL lattice phase observed by neutron-scattering measurements. The maximal THE therefore arises from interactions of itinerant electrons with frustrated spin fluctuations in a topologically trivial magnetic state.

关键词： Hall effect

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Formation of β-In2Se3 Layers Grown via Selenium Passivation of InP(111)B Substrate

arXiv

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arXiv 2024年

作者： Wickramasinghe, Kaushini S. Forrester, Candice McCartney, Martha R. Smith, David J. Tamargo, Maria C. Department of Chemistry and Biochemistry The City College of New York NY10031 United States Chemistry Program CUNY Graduate Center New YorkNY10016 United States Department of Physics Arizona State University TempeAZ85287 United States

Indium selenide, In2Se3, has recently attracted growing interest due to its novel properties, including room temperature ferroelectricity, outstanding photoresponsivity, and exotic in-plane ferroelectricity, which open up new regimes for next generation electronics. In2Se3 also provides the important advantage of tuning the electrical properties of ultra-thin layers with an external electrical and magnetic field, making it a potential platform to study novel two-dimensional physics. Yet, In2Se3 has many different polymorphs, and it has been challenging to synthesize single-phase material, especially using scalable growth methods, as needed for technological applications. In this paper, we use aberration-corrected scanning transmission electron microscopy to characterize the microstructure of twin-free single-phase ultra-thin layers of β-In2Se3, prepared by a unique molecular beam epitaxy approach. We emphasize features of the In2Se3 layer and In2Se3/InP interface which provide evidence for understanding the growth mechanism of the single-phase In2Se3. This novel approach for forming high-quality twin-free single phase two-dimensional crystals on InP substrates is likely to be applicable to other technologically important substrates. © 2024, CC BY-NC-ND.

关键词： Selenium compounds

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Bingöl Pollen Self-Assembled Natural Thin Films: Fabrication, Characterization, and Corrosion Inhibition Performance for Copper Protection in a NaCl Environment

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ACS Omega 2025年第22期10卷 23281-23296页

作者： Solmaz, Ramazan Şahin, Ece Altunbaş Aydın Dursun, Yeşim Adam, Yakubu Sawadogo Gecibesler, İbrahim Halil Doğrubaş, Mustafa Çağlayan, Nevzat Erdoğan, İbrahim Y. Bayindir, Sinan Kardaş, Gülfeza Bingöl University Health Sciences Faculty Occupational Health and Safety Department Bingöl 12000 Turkey Bingöl University Genç Vocational School Property Protection and Security Department Civil Defense and Firefighting Program Bingöl 12000 Turkey Bingöl University Graduate School of Natural and Applied Sciences Chemistry Department Bingöl 12000 Turkey Çukurova University Science and Letters Faculty Chemistry Department Adana 01330 Turkey Bingöl University Graduate School of Natural and Applied Sciences Occupational Health and Safety Department Bingöl 12000 Turkey Bingöl University Vocational School of Food Agriculture and Livestock Plant and Animal Production Department Beekeeping Program Bingöl 12000 Turkey Bingöl University Science and Letters Faculty Chemistry Department Bingöl 12000 Turkey

This study investigates the fabrication of Bingöl pollen (B-pollen) self-assembled films (B-pollen/SAM) on Cu and their corrosion protection performance in a 3.5% NaCl solution. The films were characterized using scanning electron microscopy (SEM), atomic force microscopy (AFM), and contact angle studies. Various electrochemical techniques were employed to examine the influence of some film preparation parameters, including solvent, film formation time, and B-pollen concentration, on film quality and corrosion inhibition efficiency. The characterization results showed that orange-brown films formed on the Cu surface, exhibiting strong adhesion to the metal, and had a highly homogeneous distribution. The films effectively reduced the corrosion rate of copper in a 3.5% NaCl solution. The quality and corrosion inhibition efficiency of the films depend on the preparation conditions. The optimal B-pollen/SAM film for inhibiting copper corrosion was prepared using a 1000 ppm B-pollen solution in water with an assembly time of 24 h. Potentiodynamic polarization, electrochemical impedance spectroscopy (EIS), and linear polarization resistance (LPR) data indicated that the protection efficiencies reached 98.45, 97.2, and 97.7%, respectively. © 2025 The Authors. Published by American Chemical Society.

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Plasmonic BICs as Biosensors with Better Detectivity

Plasmonic BICs as Biosensors with Better Detectivity

引用

Conference on Lasers and Electro-Optics (CLEO)

作者： Zhichao Li Ciril S. Prasad Xielin Wang Gururaj V. Naik Applied Physics Graduate Program Smalley-Curl Institute Rice University Houston TX USA Department of Electrical and Computer Engineering Rice University Houston TX USA

Plasmonic sensors exhibit high sensitivity due to enhanced local fields. But, their detectivity is poor because of their poor Q-factors. Using a plasmonic BIC, we experimentally demonstrate enhanced Q-factors in a pla... 详细信息

ISBN: (纸本)9781957171258

关键词： Absorption spectroscopy Field enhancement Optical sensing Plasmonic sensors Q factor Sensor performance

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New insight into pyrrolic-N site effect towards the first NIR window absorption of pyrrolic-N-rich carbon dots

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Nano Research 2023年第4期16卷 6001-6009页

作者： Fitri Aulia Permatasari Reza Umami Citra Deliana Dewi Sundari Tirta Rona Mayangsari Atthar Luqman Ivansyah Fahdzi Muttaqien Takashi Ogi Ferry Iskandar Department of Physics Faculty Mathematics and Natural SciencesInstitut Teknologi BandungJalan Ganesha 10BandungWest Java 40132Indonesia Collaboration Research Center for Advanced Energy Materials National Research and Innovation Agency-Institut Teknologi BandungJalan Ganesha 10BandungWest Java 40132Indonesia Department of Chemistry Faculty of Mathematics and Natural SciencesInstitut Teknologi BandungJl.Ganesha 10BandungWest Java 40132Indonesia Department of Chemistry Education UIN Sunan Gunung Djati BandungJl.CimincrangBandungWest Java 40292Indonesia Department of Chemistry Universitas PertaminaJakarta 12220Indonesia Master Program in Computational Science Faculty of Mathematics and Natural SciencesInstitut Teknologi BandungJl.Ganesha 10BandungWest Java 40132Indonesia Instrumentation and Computational Physics Research Group Faculty of Mathematics and Natural SciencesInstitut Teknologi BandungJl.Ganesha 10Bandung 40132Indonesia Research Center for Nanoscience and Nanotechnology Institut Teknologi BandungJalan Ganesha 10BandungWest Java 40132Indonesia Chemical Engineering Program Department of Advanced Science and EngineeringGraduate School of Advanced Science and EngineeringHiroshima UniversityHigashi-Hiroshima 739-8527Japan

Controlled C-N configurations,i.e.,pyrrolic-N,pyridinic-N,and graphitic-N,are promising strategies to tailor the carbon dots’(CDs)optical properties into the first near infrared(NIR)window(650-900 nm),a responsive range for biomedical ***,a deep understanding of the role of the C-N configuration in the CDs’properties is still challenging and thoughtprovoking owing to their complex ***,an underlying pyrrolic-N concentration and position effect on the pyrrolic-N-rich CDs’absorption was comprehensively elucidated based on the integrated experimental and computational *** assynthesized pyrrolic-N-rich CDs exhibit a first NIR window absorption centered at 650 nm with high photothermal ***-N concentrations from 1.4%to 11.3%and positions(edge and mid-site)were systematically investigated.A mid-site pyrrolic-N was subsequently generated after the pyrrolic-N concentration more than 10%.Edge-site pyrrolic-N induces a frontier orbital hybridization,reducing bandgap energy,while mid-site pyrrolic-N plays a critical role in inducing a first NIR window absorption owing to their high charge ***,pyrrolic-N-rich CDs inherit a bowl-like topological feature,elevating the CDs’layer thickness as much as 0.71 *** study shed light on the design and optimization of pyrrolic-N on CDs for the first NIR window responsive materials in any biomedical application.

关键词： absorption carbon dots charge transfer first near infrared(NIR)window frontier orbital hybridization mid-site pyrrolic-N

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