A Themed Issue of Functional Molecule-Based Magnets
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A Powerful Framework for the Chemical Design of Molecular Nanomagnets Yan Duan†,1,2, Joana T
Data mining, dashboards and statistics: a powerful framework for the chemical design of molecular nanomagnets Yan Duan†,1,2, Joana T. Coutinho†,*,1,3, Lorena E. Rosaleny†,*,1, Salvador Cardona-Serra1, José J. Baldoví1, Alejandro Gaita-Ariño*,1 1 Instituto de Ciencia Molecular (ICMol), Universitat de València, C/ Catedrático José Beltrán 2, 46980 Paterna, Spain 2 Department of Chemistry and the Ilse Katz Institute for Nanoscale Science & Technology, Ben-Gurion University of the Negev, Beer Sheva 84105, Israel 3 Centre for Rapid and Sustainable Product Development, Polytechnic of Leiria, 2430-028 Marinha Grande, Portugal *e-mail: [email protected], [email protected], [email protected] Abstract Three decades of intensive research in molecular nanomagnets have brought the magnetic memory in molecules from liquid helium to liquid nitrogen temperature. The enhancement of this operational temperature relies on a wise choice of the magnetic ion and the coordination environment. However, serendipity, oversimplified theories and chemical intuition have played the main role. In order to establish a powerful framework for statistically driven chemical design, we collected chemical and physical data for lanthanide-based nanomagnets to create a catalogue of over 1400 published experiments, developed an interactive dashboard (SIMDAVIS) to visualise the dataset, and applied inferential statistical analysis to it. We found that the effective energy barrier derived from the Arrhenius equation displays an excellent correlation with the magnetic memory, and that among all chemical families studied, only terbium bis-phthalocyaninato sandwiches and dysprosium metallocenes consistently present magnetic memory up to high temperature, but that there are some promising strategies for improvement. -
Magnetism, Magnetic Properties, Magnetochemistry
Magnetism, Magnetic Properties, Magnetochemistry 1 Magnetism All matter is electronic Positive/negative charges - bound by Coulombic forces Result of electric field E between charges, electric dipole Electric and magnetic fields = the electromagnetic interaction (Oersted, Maxwell) Electric field = electric +/ charges, electric dipole Magnetic field ??No source?? No magnetic charges, N-S No magnetic monopole Magnetic field = motion of electric charges (electric current, atomic motions) Magnetic dipole – magnetic moment = i A [A m2] 2 Electromagnetic Fields 3 Magnetism Magnetic field = motion of electric charges • Macro - electric current • Micro - spin + orbital momentum Ampère 1822 Poisson model Magnetic dipole – magnetic (dipole) moment [A m2] i A 4 Ampere model Magnetism Microscopic explanation of source of magnetism = Fundamental quantum magnets Unpaired electrons = spins (Bohr 1913) Atomic building blocks (protons, neutrons and electrons = fermions) possess an intrinsic magnetic moment Relativistic quantum theory (P. Dirac 1928) SPIN (quantum property ~ rotation of charged particles) Spin (½ for all fermions) gives rise to a magnetic moment 5 Atomic Motions of Electric Charges The origins for the magnetic moment of a free atom Motions of Electric Charges: 1) The spins of the electrons S. Unpaired spins give a paramagnetic contribution. Paired spins give a diamagnetic contribution. 2) The orbital angular momentum L of the electrons about the nucleus, degenerate orbitals, paramagnetic contribution. The change in the orbital moment -
624 — 632 [1974] ; Received January 9, 1974)
Some ab Initio Calculations on Indole, Isoindole, Benzofuran, and Isobenzofuran J. Koller and A. Ažman Chemical Institute “Boris Kidric” and Department of Chemistry, University of Ljubljana, P.O.B. 537, 61001 Ljubljana, Slovenia, Yugoslavia N. Trinajstić Institute “Rugjer Boskovic”, Zagreb, Croatia, Yugoslavia (Z. Naturforsch. 29 a. 624 — 632 [1974] ; received January 9, 1974) Ab initio calculations in the framework of the methodology of Pople et al. have been performed on indole, isoindole, benzofuran. and isobenzofuran. Several molecular properties (dipole moments, n. m. r. chemical shifts, stabilities, and reactivities) correlate well with calculated indices (charge densities, HOMO-LUMO separation). The calculations failed to give magnitudes of first ionization potentials, although the correct trends are reproduced, i. e. giving higher values to more stable iso mers. Some of the obtained results (charge densities, dipole moments) parallel CNDO/2 values. Introduction as positional isomers 4 because they formally differ Indole (1), benzofuran (3) and their isoconju only in the position of a heteroatom. Their atomic gated isomers: isoindole (2) and isobenzofuran (4) skeletal structures and a numbering of atoms are are interesting heteroaromatic molecules1-3 denoted given in Figure 1. 13 1 HtKr^nL J J L / t hü H 15 U (3) U) Fig. 1. Atomic skeletal structures and numbering of atoms for indole (1), isoindole (2), benzofuran (3), and isobenzofuran (4). Reprint requests to Prof. Dr. N. Trinajstic, Rudjer Boskovic Institute, P.O.B. 1016, 41001 Zagreb I Croatia, Yugoslavia. Dieses Werk wurde im Jahr 2013 vom Verlag Zeitschrift für Naturforschung This work has been digitalized and published in 2013 by Verlag Zeitschrift in Zusammenarbeit mit der Max-Planck-Gesellschaft zur Förderung der für Naturforschung in cooperation with the Max Planck Society for the Wissenschaften e.V. -
Faculty of Science Internal Bylaw of Graduate Studies "Program Curricula and Course Contents" 2016
. Faculty of Science Internal Bylaw of Graduate Studies "Program Curricula and Course Contents" 2016 Table of Contents Page 1-Mathematics Department Mathematics Programs 1 Diplomas Professional Diploma in Applied Statistics 2 Professional Diploma in Bioinformatics 3 M.Sc. Degree M.Sc. Degree in Pure Mathematics 4 M.Sc. Degree in Applied Mathematics 5 M.Sc. Degree in Mathematical Statistics 6 M.Sc. Degree in Computer Science 7 M.Sc. Degree in Scientific Computing 8 Ph.D. Degree Ph. D. Degree in Pure Mathematics 9 Ph. D Degree in Applied Mathematics 10 Ph. D. Degree in Mathematical Statistics 11 Ph. D Degree in Computer Science 12 Ph. D Degree in Scientific Computing 13 2- Physics Department Physics Programs 14 Diplomas Diploma in Medical Physics 15 M.Sc. Degree M.Sc. Degree in Solid State Physics 16 M.Sc. Degree in Nanomaterials 17 M.Sc. Degree in Nuclear Physics 18 M.Sc. Degree in Radiation Physics 19 M.Sc. Degree in Plasma Physics 20 M.Sc. Degree in Laser Physics 21 M.Sc. Degree in Theoretical Physics 22 M.Sc. Degree in Medical Physics 23 Ph.D. Degree Ph.D. Degree in Solid State Physics 24 Ph.D. Degree in Nanomaterials 25 Ph.D. Degree in Nuclear Physics 26 Ph.D. Degree in Radiation Physics 27 Ph.D. Degree in Plasma Physics 28 Ph.D. Degree in Laser Physics 29 Ph.D. Degree in Theoretical Physics 30 3- Chemistry Department Chemistry Programs 31 Diplomas Professional Diploma in Biochemistry 32 Professional Diploma in Quality Control 33 Professional Diploma in Applied Forensic Chemistry 34 Professional Diploma in Applied Organic Chemistry 35 Environmental Analytical Chemistry Diploma 36 M.Sc. -
Lovely Professional University, Punjab, India
Synthesis and Characterization of Isoindolinone derivatives as potential CNS active agents Project Report-1 Masters of Sciences In Chemistry (Hons.) By Kritika Chopra Registration No. 11615943 Under the guidance Of Dr. Gurpinder Singh Department of Chemistry Lovely Professional University, Punjab, India DECLARATION I hereby affirm that the dissertation entitled “Synthesis and Characterization of Isoindolinone derivatives as potential CNS active agents” submitted for the award of Master of Science in Chemistry and submitted to the Lovely Professional University is the original and authentic study that I have carried out from August 2017 to November 2017 under the supervision of Dr. Gurpinder Singh. It does not contain any unauthorized works of other scholars, those referred are properly cited. Name and Signature of the Student Kritika Chopra Reg. No.: 11615943 Certificate This is to certify that the pre-dissertation project entitled “Synthesis and Characterization of Isoindolinone derivatives as potential CNS active agents” submitted by Kritika Chopra to the Lovely Professional University, Punjab, India is a documentation of genuine literature review of coming research work approved under my guidance and is commendable of consideration for the honour of the degree of Master of Science in Chemistry of the University. Supervisor Dr. Gurpinder Singh Assistant Professor Acknowledgement This project report is the result of half of year of work whereby I have been accompanied and supported by many people. It is a pleasant aspect for me to express my gratitude for them all. I would like to thank my supervisor Dr. Gurpinder Singh, Department of Chemistry, Lovely Professional University. Madam guided me when ever, where ever it was needed. -
CHEMISTRY MODULE No.31 : Magnetic Properties of Transition
Web links http://en.wikipedia.org/wiki/Magnetism http://wwwchem.uwimona.edu.jm/courses/magnetism.html https://www.boundless.com/chemistry/textbooks/boundless-chemistry-textbook/transition- metals-22/bonding-in-coordination-compounds-crystal-field-theory-160/magnetic-properties- 616-6882/ http://en.wikipedia.org/wiki/Transition_metal http://chemwiki.ucdavis.edu/Inorganic_Chemistry/Crystal_Field_Theory/Crystal_Field_Theo ry/Magnetic_Properties_of_Coordination_Complexes Suggested Readings Miessler, G. L.; Tarr, D. A. (2003). Inorganic Chemistry (3rd ed.). Pearson Prentice Hall. ISBN 0-13-035471-6 Drago, R. S.Physical Methods In Chemistry. W.B. Saunders Company. ISBN 0721631843 (ISBN13: 9780721631844) Huheey, J. E.; Keiter, E.A. ; Keiter, R. L. ; Medhi O. K. Inorganic Chemistry: Principles of Structure and Reactivity.Pearson Education India, 2006 - Chemistry, Inorganic CHEMISTRY PAPER No.: 7; Inorganic Chemistry-II (Metal-Ligand Bonding, Electronic Spectra and Magnetic Properties of Transition Metal Complexes) MODULE No.31 : Magnetic properties of transition metal ions Carlin, R. L. Magnetochemistry. SPRINGER VERLAG GMBH. ISBN 10: 3642707351 / ISBN 13: 9783642707353 SELWOOD, P. W. MAGNETOCHEMISIRY. Swinburne Press. ISBN 1443724890. Earnshaw, A. Introduction to Magnetochemistry Academic Press. ISBN 10: 1483255239 / ISBN 13: 9781483255231 Lacheisserie É, D. T. De; Gignoux, D., Schlenker, M. Magnetism Time-Lines Timeline Image Description s 1600 Dr. William Gilbert published the first systematic experiments on magnetism in "De Magnete". Source: http://en.wikipedia.org/wiki/William_Gilbert_(astronomer) CHEMISTRY PAPER No.: 7; Inorganic Chemistry-II (Metal-Ligand Bonding, Electronic Spectra and Magnetic Properties of Transition Metal Complexes) MODULE No.31 : Magnetic properties of transition metal ions 1777 Charles-Augustin de Coulomb showed that the magnetic repulsion or attraction between magnetic poles varies inversely with the square of the http://en.wikipedia.org/wiki/Charles-Augustin_de_Coulomb distance r. -
Department of Chemistry Faculty of Science
M.Phil./Ph.D. Syllabus DEPARTMENT OF CHEMISTRY FACULTY OF SCIENCE THE UNIVERSITY OF RAJSHAHI Syllabus for The Degree of Master of Philosophy (M.Phil.)/ Doctor of Philosophy (Ph.D.) in Chemistry Session: 2017-2018 Department of Chemistry, University of Rajshahi January, 2018 DEPARTMENT OF CHEMISTRY Syllabus for M. Phil / Ph.D. Courses The following courses each of 100 marks are designed for M..Phil / Ph.D. students as per ordinance passed by the Academic Council held on 17-18/10-98 (decision no. 37 of 196th Academic Council) and approved by the Syndicate at its 351st meeting held on 22/10/98. Course Number Course Title Chem 611 Physical Chemistry - X Chem 612 Physical Chemistry - XI Chem 613 Physical Chemistry - XII Chem 621 Organic Chemistry - VIII Chem 622 Organic Chemistry - IX Chem 623 Industrial Chemistry - II Chem 631 Inorganic Chemistry - IX Chem 632 Inorganic Chemistry - X Chem 633 Analytical Chemistry – II Chem 634 Bioinorganic Chemistry * Marks Distribution: (a) Close Book Examination : 75 (b) Class Assessment : 25 A student must complete two courses out of the above ten courses. The courses will be assigned to a research fellow on the recommendation of supervisor(s) and approved by the departmental Chairman / Academic Committee. 1 Course : Chem 611 Physical Chemistry-X Examination : 4 hours Full marks : 100 1. Physical Properties of Gases: Kinetic molecular theory, equation of states and transport phenomena of gases. 2. Chemical Thermodynamics: Thermochemistry, statistical thermodynamics, non-equilibrium or reversible thermodynamics. 3. Chemical Equilibria, Phase Rule and Distribution law. 4. Electrochemistry:Electrolytic conductance, electrolytic transference and Ionic equilibria. 5. -
Dysprosium Single-Molecule Magnets Involving 1,10-Phenantroline-5,6
Dysprosium Single-Molecule Magnets Involving 1,10-Phenantroline-5,6-dione Ligand Olivier Galangau, J González, Vincent Montigaud, Vincent Dorcet, Boris Le Guennic, Olivier Cador, Fabrice Pointillart To cite this version: Olivier Galangau, J González, Vincent Montigaud, Vincent Dorcet, Boris Le Guennic, et al.. Dys- prosium Single-Molecule Magnets Involving 1,10-Phenantroline-5,6-dione Ligand. Magnetochemistry, MDPI, 2020, 6 (2), pp.19. 10.3390/magnetochemistry6020019. hal-02957777 HAL Id: hal-02957777 https://hal.archives-ouvertes.fr/hal-02957777 Submitted on 5 Oct 2020 HAL is a multi-disciplinary open access L’archive ouverte pluridisciplinaire HAL, est archive for the deposit and dissemination of sci- destinée au dépôt et à la diffusion de documents entific research documents, whether they are pub- scientifiques de niveau recherche, publiés ou non, lished or not. The documents may come from émanant des établissements d’enseignement et de teaching and research institutions in France or recherche français ou étrangers, des laboratoires abroad, or from public or private research centers. publics ou privés. Distributed under a Creative Commons Attribution| 4.0 International License magnetochemistry Article Dysprosium Single-Molecule Magnets Involving 1,10-Phenantroline-5,6-dione Ligand Olivier Galangau , Jessica Flores Gonzalez, Vincent Montigaud, Vincent Dorcet, Boris le Guennic , Olivier Cador and Fabrice Pointillart * Univ Rennes, CNRS, ISCR (Institut des Sciences Chimiques de Rennes) - UMR 6226, F-35000 Rennes, France; [email protected] -
Magneto-Luminescence Correlation in the Textbook Dysprosium(III) Nitrate Single-Ion Magnet Ekaterina Mamontova, Jérôme Long, Rute A
Magneto-Luminescence Correlation in the Textbook Dysprosium(III) Nitrate Single-Ion Magnet Ekaterina Mamontova, Jérôme Long, Rute A. S. Ferreira, Alexandre Botas, Dominique Luneau, Yannick Guari, Luis D. Carlos, Joulia Larionova To cite this version: Ekaterina Mamontova, Jérôme Long, Rute A. S. Ferreira, Alexandre Botas, Dominique Luneau, et al.. Magneto-Luminescence Correlation in the Textbook Dysprosium(III) Nitrate Single-Ion Magnet. Magnetochemistry, MDPI, 2016, 2 (4), pp.41. 10.3390/magnetochemistry2040041. hal-01399122 HAL Id: hal-01399122 https://hal.archives-ouvertes.fr/hal-01399122 Submitted on 13 Apr 2021 HAL is a multi-disciplinary open access L’archive ouverte pluridisciplinaire HAL, est archive for the deposit and dissemination of sci- destinée au dépôt et à la diffusion de documents entific research documents, whether they are pub- scientifiques de niveau recherche, publiés ou non, lished or not. The documents may come from émanant des établissements d’enseignement et de teaching and research institutions in France or recherche français ou étrangers, des laboratoires abroad, or from public or private research centers. publics ou privés. magnetochemistry Article Magneto-Luminescence Correlation in the Textbook Dysprosium(III) Nitrate Single-Ion Magnet Ekaterina Mamontova 1, Jérôme Long 1,*, Rute A. S. Ferreira 2, Alexandre M. P. Botas 2,3, Dominique Luneau 4, Yannick Guari 1, Luis D. Carlos 2 and Joulia Larionova 1 1 Institut Charles Gerhardt Montpellier, UMR 5253, Ingénierie Moléculaire et Nano-Objects, Université de Montpellier, -
Thioxopyrimidinecarbonitriles As Precursors for Linked and Fused
Available online a t www.scholarsresearchlibrary.com Scholars Research Library Archives of Applied Science Research, 2014, 6 (2):122-135 (http://scholarsresearchlibrary.com/archive.html) ISSN 0975-508X CODEN (USA) AASRC9 Thioxopyrimidinecarbonitriles as precursors for linked and fused pyrimidine derivatives: synthesis of imidazo-, pyrazoloimidazo-, triazoloimidazopyrimidines and pyrimidoimidazotriazepines aAbdelmoneim A. Makhlouf, bRasha A. M. Faty* and aAsmaa K. Mourad aFayoum University, Faculty of Science, Fayoum, Egypt bChemistry Department, Faculty of Science, Cairo University, Giza, Egypt _____________________________________________________________________________________________ ABSTRACT Alkylation of 6-aryl-4-oxo-2-thioxopyrimidine-5-carbonitriles ( 1a-c) afforded the key intermediates 2a-e, which underwent further alkylation at N-3 nitrogen atom, upon treatment with α-halofunctionalized compounds, namely: ethyl bromoacetate, chloroacetone, chloroacetylacetone, chloroacetonirile, or monobromomalononitrile to perform 2-alkylthio-6-aryl-5-cyano-4-oxo-3-substituted-3,4-dihydropyrimidines 7-9. Heating 7-9 with hydrazine hydrate produced imidazo[1,2-a]pyrimidine derivatives 10-15. Treatment of 10a with each of ethyl cyanoacetate, ethyl acetoacetate, or acetylacetone gave pyrazoloimidazopyrimidine derivatives 18a,b, 19 , respectively. Compound 10a reacted with carbon disulphide to give oxazoloimidazopyrimidine 20 . Reaction of the imidazopyrimidine derivative 15a with glacial acetic acid or thiourea afforded triazoloimidazopyrimidines 21,22 . Also, compound 15a underwent cycloaddition reaction upon treatment with either of phthalic anhydride or acrylonitrile to give 2-phenyl-4,12- dioxopyrimidino[2``,1``:2`,3`]imidazo[1`,5`:2,3][1,2,4]triazolo[1,5-b]isoindole-3-carbonitrile ( 23 ) or 8-amino-2- phenyl-4-oxo-7H-pyrimido[2`,1`:2,3]imidazo[1,5-b][1,2,4]triazepine-3-carbonitrile (24 ), respectively. -
Heterocyclic Compounds
Lecture note- 3 Organic Chemistry CHE 502 HETEROCYCLIC COMPOUNDS Co-Coordinator – Dr. Shalini Singh DEPARTMENT OF CHEMISTRY UTTARAKHAND OPEN UNIVERSITY UNIT 4: HETEROCYCLIC COMPOUNDS- I CONTENTS 4.1 Objectives 4.2 Introduction 4.3 Classification of heterocyclic compounds 4.4 Nomenclature of heterocyclic compounds 4.5 Molecular orbital picture 4.6 Structure and aromaticity of pyrrole, furan, thiophene and pyridine 4.7 Methods of synthesis properties and chemical reactions of Pyrrole, Furan, Thiophene and Pyridine 4.8 Comparison of basicity of Pyridine, Piperidine and Pyrrole 4.9 Summary 4.10 Terminal Question 4.1 OBJECTIVES In this unit learner will be able to • Know about the most important simple heterocyclic ring systems containing heteroatom and their systems of nomenclature and numbering. • Understand and discuss the reactivity and stability of hetero aromatic compounds. • Study the important synthetic routes and reactivity for five and six member hetero aromatic compounds. • Understand the important physical and chemical properties of five and six member hetero aromatic compounds. • Know about the applications of these hetero aromatic compounds in the synthesis of important industrial and pharmaceutical compounds 4.2 INTRODUCTION Heterocyclic compound is the class of cyclic organic compounds those having at least one hetero atom (i.e. atom other than carbon) in the cyclic ring system. The most common heteroatoms are nitrogen (N), oxygen (O) and sulphur (S). Heterocyclic compounds are frequently abundant in plants and animal products; and they are one of the important constituent of almost one half of the natural organic compounds known. Alkaloids, natural dyes, drugs, proteins, enzymes etc. are the some important class of natural heterocyclic compounds. -
Essentials of Heterocyclic Chemistry-I Heterocyclic Chemistry
Baran, Richter Essentials of Heterocyclic Chemistry-I Heterocyclic Chemistry 5 4 Deprotonation of N–H, Deprotonation of C–H, Deprotonation of Conjugate Acid 3 4 3 4 5 4 3 5 6 6 3 3 4 6 2 2 N 4 4 3 4 3 4 3 3 5 5 2 3 5 4 N HN 5 2 N N 7 2 7 N N 5 2 5 2 7 2 2 1 1 N NH H H 8 1 8 N 6 4 N 5 1 2 6 3 4 N 1 6 3 1 8 N 2-Pyrazoline Pyrazolidine H N 9 1 1 5 N 1 Quinazoline N 7 7 H Cinnoline 1 Pyrrolidine H 2 5 2 5 4 5 4 4 Isoindole 3H-Indole 6 Pyrazole N 3 4 Pyrimidine N pK : 11.3,44 Carbazole N 1 6 6 3 N 3 5 1 a N N 3 5 H 4 7 H pKa: 19.8, 35.9 N N pKa: 1.3 pKa: 19.9 8 3 Pyrrole 1 5 7 2 7 N 2 3 4 3 4 3 4 7 Indole 2 N 6 2 6 2 N N pK : 23.0, 39.5 2 8 1 8 1 N N a 6 pKa: 21.0, 38.1 1 1 2 5 2 5 2 5 6 N N 1 4 Pteridine 4 4 7 Phthalazine 1,2,4-Triazine 1,3,5-Triazine N 1 N 1 N 1 5 3 H N H H 3 5 pK : <0 pK : <0 3 5 Indoline H a a 3-Pyrroline 2H-Pyrrole 2-Pyrroline Indolizine 4 5 4 4 pKa: 4.9 2 6 N N 4 5 6 3 N 6 N 3 5 6 3 N 5 2 N 1 3 7 2 1 4 4 3 4 3 4 3 4 3 3 N 4 4 2 6 5 5 5 Pyrazine 7 2 6 Pyridazine 2 3 5 3 5 N 2 8 N 1 2 2 1 8 N 2 5 O 2 5 pKa: 0.6 H 1 1 N10 9 7 H pKa: 2.3 O 6 6 2 6 2 6 6 S Piperazine 1 O 1 O S 1 1 Quinoxaline 1H-Indazole 7 7 1 1 O1 7 Phenazine Furan Thiophene Benzofuran Isobenzofuran 2H-Pyran 4H-Pyran Benzo[b]thiophene Effects of Substitution on Pyridine Basicity: pKa: 35.6 pKa: 33.0 pKa: 33.2 pKa: 32.4 t 4 Me Bu NH2 NHAc OMe SMe Cl Ph vinyl CN NO2 CH(OH)2 4 8 5 4 9 1 3 2-position 6.0 5.8 6.9 4.1 3.3 3.6 0.7 4.5 4.8 –0.3 –2.6 3.8 6 3 3 5 7 4 8 2 3 5 2 3-position 5.7 5.9 6.1 4.5 4.9 4.4 2.8 4.8 4.8 1.4 0.6 3.8 4 2 6 7 7 3 N2 N 1 4-position