ENCYCLOPEDIA of Chemistry
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NBO Applications, 2020
NBO Bibliography 2020 2531 publications – Revised and compiled by Ariel Andrea on Aug. 9, 2021 Aarabi, M.; Gholami, S.; Grabowski, S. J. S-H ... O and O-H ... O Hydrogen Bonds-Comparison of Dimers of Thiocarboxylic and Carboxylic Acids Chemphyschem, (21): 1653-1664 2020. 10.1002/cphc.202000131 Aarthi, K. V.; Rajagopal, H.; Muthu, S.; Jayanthi, V.; Girija, R. Quantum chemical calculations, spectroscopic investigation and molecular docking analysis of 4-chloro- N-methylpyridine-2-carboxamide Journal of Molecular Structure, (1210) 2020. 10.1016/j.molstruc.2020.128053 Abad, N.; Lgaz, H.; Atioglu, Z.; Akkurt, M.; Mague, J. T.; Ali, I. H.; Chung, I. M.; Salghi, R.; Essassi, E.; Ramli, Y. Synthesis, crystal structure, hirshfeld surface analysis, DFT computations and molecular dynamics study of 2-(benzyloxy)-3-phenylquinoxaline Journal of Molecular Structure, (1221) 2020. 10.1016/j.molstruc.2020.128727 Abbenseth, J.; Wtjen, F.; Finger, M.; Schneider, S. The Metaphosphite (PO2-) Anion as a Ligand Angewandte Chemie-International Edition, (59): 23574-23578 2020. 10.1002/anie.202011750 Abbenseth, J.; Goicoechea, J. M. Recent developments in the chemistry of non-trigonal pnictogen pincer compounds: from bonding to catalysis Chemical Science, (11): 9728-9740 2020. 10.1039/d0sc03819a Abbenseth, J.; Schneider, S. A Terminal Chlorophosphinidene Complex Zeitschrift Fur Anorganische Und Allgemeine Chemie, (646): 565-569 2020. 10.1002/zaac.202000010 Abbiche, K.; Acharjee, N.; Salah, M.; Hilali, M.; Laknifli, A.; Komiha, N.; Marakchi, K. Unveiling the mechanism and selectivity of 3+2 cycloaddition reactions of benzonitrile oxide to ethyl trans-cinnamate, ethyl crotonate and trans-2-penten-1-ol through DFT analysis Journal of Molecular Modeling, (26) 2020. -
Kinetic and Equilibrium Acidities of Nitrocycloalkanes J
Kinetic and Equilibrium Acidities of Nitrocycloalkanes J. Org. Chem., Vol. 43, No. 16, 1978 3113 Acknowledgment. We are grateful to the National Science 13) M. Eigen, Angew, Chem., lnt. Ed. Engl., 3, l(1964). 14) E. Grunwald and D. Eustace, ref IO, Chapter 4,have shown that usually Foundation and the National Institutes of Health for support one or two water molecules separate the reactants in proton transfers of of this research. Comments of a referee and of Professor A. J. this type. Kresge were helpful in preparing a revised version of this 15) R. A. More O’Ferrall, ref IO, Chapter 8. 16) R. A. Ogg and M. Polyani, Trans. Faraday Soc., 31, 604 (1935). manuscript. 17) E. A. Moelwyn-Hughes and D. Glen, Roc. R. SOC.London, Ser. A,, 212, 260 (1952). References and Notes (18) C. D. Ritchie, “Solute-Solvent Interations”, J. F. Coetzee and C. 0. Ritchie, Eds., Marcel Dekker, New York, N.Y., 1969,Chapter 4,pp 266-268. (1) National Institutes of Health Fellow, 1967-1970. (19) R. A. Marcus, J. Phys. Chem., 72, 891 (1968). (2) R. P. Bell and D. M. Goodall, Proc. R. Soc.London, Ser. A, 294, 273 (1966); (20)Hydroxide (or alkoxide) ions are believed to be solvated by three tightly D. J. Barnes and R. P. Bell, ibid., 318,421 (1970);R. P. Bell and B. J. Cox, bound (inner sphere) water molecules. [The additional (outer sphere) water J. Chem. SOC.6, 194 (1970). molecules that are also present are not shown.] Judging from the energy (3) V. -
Computational Studies of Three Chemical Systems
Computational Studies of Three Chemical Systems _______________________________________ A Dissertation Presented to The Faculty of the Graduate School University of Missouri-Columbia _______________________________________________________ In Partial Fulfillment Of the Requirements for the Degree Doctor of Philosophy _____________________________________________________ by Haunani Thomas Prof. Carol A. Deakyne, Dissertation Supervisor December 2011 The undersigned, appointed by the dean of the Graduate School, have examined the dissertation entitled COMPUTATIONAL STUDIES OF THREE CHEMICAL SYSTEMS Presented by Haunani Thomas, a candidate for the degree of doctor of philosophy of Chemistry, and hereby certify that, in their opinion, it is worthy of acceptance. Professor Carol Deakyne (Chair) Professor John Adams (Member) Professor Michael Greenlief (Member) Professor Giovanni Vignale (Outside Member) ACKNOWLEDGEMENTS I am forever indebted to my dissertation supervisor, Professor Carol Deakyne, for her guidance and support. She has been an excellent and patient mentor through the graduate school process, always mindful of the practical necessities of my progress, introducing me to the field of Chemistry, and allowing me to advance professionally through attendance and presentations at ACS meetings. I am fully aware that, in this respect, not all graduate students are as fortunate as I have been. I am also grateful to Professor John Adams for all his support and teaching throughout my graduate career. I am appreciative of my entire committee, Professor Deakyne, Professor Adams, Professor Michael Greenlief, and Professor Giovanni Vignale, for their sound advice, patience, and flexibility. I would also like to thank my experimental collaborators and their groups, Professor Joel Liebman of the University of Maryland, Baltimore County, Professor Michael Van Stip Donk of Wichita State University, and Professor Jerry Atwood of the University of Missouri – Columbia. -
Humanization and Directed Evolution of the Selenium-Containing Scfv
RSC Advances View Article Online PAPER View Journal | View Issue Humanization and directed evolution of the selenium-containing scFv phage abzyme Cite this: RSC Adv.,2018,8,17218 Yan Xu,a Pengju Li,a Jiaojiao Nie,a Qi Zhao, b Shanshan Guan,a Ziyu Kuai,a Yongbo Qiao,a Xiaoyu Jiang,a Ying Li,a Wei Li,a Yuhua Shi,a Wei Kongac and Yaming Shan *ac According to the binding site structure and the catalytic mechanism of the native glutathione peroxidase (GPX), three glutathione derivatives, GSH-S-DNP butyl ester (hapten Be), GSH-S-DNP hexyl ester (hapten He) and GSH-S-DNP hexamethylene ester (hapten Hme) were synthesized. By a four-round panning with a human synthetic scFv phage library against three haptens, the enrichment of the scFv phage particles with specific binding activity could be determined. Three phage particles were selected binding to each glutathione derivative, respectively. After a two-step chemical mutation to convert the serine residues of the scFv phage particles into selenocysteine residues, GPX activity could be observed and determined upto 3000 U mmolÀ1 in the selenium-containing scFv phage abzyme which was isolated by Creative Commons Attribution 3.0 Unported Licence. affinity capture against the hapten Be. Also the scFv phage abzymes elicited by different antigens displayed different catalytic activities. After a directed evolution by DNA shuffling to improve the affinity Received 31st March 2018 to the hapten Be, a secondary library with GPX activity was created in which the catalytic activity of the Accepted 3rd May 2018 selenium-containing scFv phage abzyme could be increased 17%. -
Practical Course in General and Inorganic Chemistry III
Practical course in general and inorganic chemistry III. Common acid-base theories The Arrhenius definition - Dissociation of strong/weak acids and bases - Preparation of salts - The limitations of the Arrhenius acid-base theory The Brønsted-Lowry definition - Relative strengths of Brønsted-Lowry acids and bases - Amphiprotic species (the amphoterism) - Types of acid-base reactions - Structures of different boric acids and borax - Preparation of normal salts - Acid salts The Arrhenius acid-base theory (1884) • Acid : dissociate in aqueous solution form hydrogen + or the later-termed oxonium (H 3O ) ions univalent, strong acid: univalent, weak acid: diprotic, strong acid: diprotic, weak acid: triprotic, weak acid: • Stepwise acid dissociation : 1 Relative strength of inorganic oxoacids (Pauling) − + + Om X(OH) n Om+1X(OH) n−1 H acid anhydride m = 3 very strong acid m = 2 strong acid m = 1 weak acid m = 0 very weak acid Arrhenius-bases and anhydrides • Base : in aqueous solution form hydroxide (OH −) ion(s) and cation(s) univalent, strong base: divalent, strong base: univalent, weak base: divalent, weak base: trivalent, weak base: • Base anhydrides = metal-oxides : derived from the base by subtracting the molecules of water • base anhydrides of strong bases: 2 Preparation of salts (Arrhenius) base + acid = salt + water • Preparation of salt from a strong base: • Preparation of salt from a weak base : • If the acid is partially neutralized: acid salt The limitations of the Arrhenius acid-base theory • Although ammonia is well-known as a -
The Air Oxidation of 4,6-Di (2-Phenyl-2-Propyl) Pyrogallol. Spectroscopic and Kinetic Studies of the Intermediates
Carlsberg Res. Commun. Vol. 42, p. 11-25 THE AIR OXIDATION OF 4,6-DI (2-PHENYL-2-PROPYL) PYROGALLOL. SPECTROSCOPIC AND KINETIC STUDIES OF THE INTERMEDIATES. by HENRY I. ABRASH Department of Chemistry, Carlsberg Laboratory Gamle Carlsbergvej 10 - DK-2500 Copenhagen, Valby~ 1) Current address: Department of Chemistry, California State University at Northridge, Northridge, California 91324, USA Key words: 4,6-di (2-phenyl-2-propyl) pyrogallol, consecutive reactions, oxidation, oxygen, pH, quinone, semiquinone, spectra Two colored extinction bands, one with ~'max near 520 nm and the other near 770 nm, form and decay during air oxidations of 4,6-di(2-phenyl-2-propyl)pyrogallol in alkaline methanol. The 770 nm band appears to be due to the semiquinone monoanion while the extinction near 500 nm is thought to be due to both the semiquinone and 3-hydroxy-o-quinone. Although the rates of formation and decay of the two bands are indistinguishable in the presence of excess dissolved oxygen, the 770 nm band disappears slightly before the 500 nm extinction when the pyrogallol reactant is initially in excess of the dissolved oxygen. Except at high methoxide concentrations, the kinetics indicate a system of two consecutive reactions with pseudo first-order rate constants k~ and k 2. The pH' dependence of k~ indicates that the neutral pyrogallol, its monoanion and dianion all react, the rate increasing with the negative charge of the species. The k2/k~ ratio is constant at 5 from pH' 11 to 16. Extinction coefficients at both wavelengths increase with pH'. The 770 nm extinction disappears immediately after acidification while the 500 nm extinction decays at a rate consistent with oxidation. -
In This Section and in the Next Section on Redox Chemistry, We Will Often Draw on Fundamental Thermodynamic Concepts
Prerequisites for Section III (1-2 weeks) • In this section and in the next section on redox chemistry, we will often draw on fundamental thermodynamic concepts. You should recall the meaning of ∆H, ∆S, and ∆G for chemical and physical changes — and try to think about systems using these concepts. • ∆G˚ = –RTln Keq This relationship is central to relating chemical thermodynamics and equilibrium. • ∆G = ∆H – T∆S for a process with a specified T and P • The above two relationships can be combined to provide invaluable guidance in understanding how a chemist can manipulate ∆H or ∆S (say, by making changes in ∆S˚/R –∆H˚/RT solvents or molecular substituents) to dramatically shift equilibria: Keq = e e . At room temperature, RT ≈ 2.5 kJ/mol, so this equation means that, for example, a change in solvent that causes ∆H to shift by only ~ 6 kJ/mol will shift the equilibrium constant for a reaction by a factor of 10 (roughly). Acids and Bases a. Brønsted Acidity — aqueous equilibria, solvent leveling, periodic trends, oxoacids, anhydrous acids and bases, amphoterism, polyoxo ions, nonaqueous solvents • Brønsted acid = proton donor, Brønsted base = proton acceptor + • pH = –log[H ], pKa = –logKa; pKb = –logKb • [H+][H+] = 10–14 in aqueous solutions • pKa + pKb = 14 – for any conjugate acid-base pair in dilute aqueous solution • recall concepts of conjugate acids and bases; strong acids have weak conjugate bases, weak acids have strong conjugate bases • Things that affect acidity and basicity of organic acids and bases: the ability of a conjugate base (acid) to delocalize negative (positive) charge through inductive effects or resonance affects the strength of an acid (base). -
The Serpintine Solution
& Experim l e ca n i t in a l l C C f a Journal of Clinical & Experimental o r d l i a o n l o r g u Lucas et al., J Clin Exp Cardiolog 2017, 8:1 y o J Cardiology ISSN: 2155-9880 DOI: 10.4172/2155-9880.1000e150 Editorial Open Access The Serpintine Solution Alexandra Lucas, MD, FRCP(C)1,2,*, Sriram Ambadapadi, PhD1, Brian Mahon, PhD3, Kasinath Viswanathan, PhD4, Hao Chen, MD, PhD5, Liying Liu, MD6, Erbin Dai, MD6, Ganesh Munuswami-Ramanujam, PhD7, Jacek M. Kwiecien, DVM, MSc, PhD8, Jordan R Yaron, PhD1, Purushottam Shivaji Narute, BVSc & AH, MVSc, PhD1,9, Robert McKenna, PhD10, Shahar Keinan, PhD11, Westley Reeves, MD, PhD12, Mark Brantly, MD, PhD13, Carl Pepine, MD, FACC14 and Grant McFadden, PhD1 1Center for Personalized Diagnostics, Biodesign Institute, Arizona State University, Tempe AZ, USA 2Saint Josephs Hospital, Dignity Health Phoenix, Phoenix, AZ, USA 3NIH/ NIDDK, Bethesda MD, USA 4Zydus Research Centre, Ahmedabad, India 5Department of tumor surgery, The Second Hospital of Lanzhou University, Lanzhou, Gansu, P.R.China 6Beth Israel Deaconess Medical Center, Harvard, Boston, MA, USA 7Interdisciplinary Institute of Indian system of Medicine (IIISM), SRM University, Chennai, Tamil Nadu, India 8MacMaster University, Hamilton, ON, Canada 9Critical Care Medicine Department, Clinical Center, National Institutes of Health, Bethesda MD, USA 10Department of Molecular Genetics and Microbiology, University of Florida, Gainesville, FL, USA 11Cloud Pharmaceuticals, Durham, North Carolina, USA 12Division of Rheumatology, University of Florida, -
Solvent Deuterium Isotope Effect on Hydrolysis of Nd3+ Ion , and As Was
Notizen 1493 Solvent Deuterium Isotope Effect on Hydrolysis Experimental of Nd3+ Ion Reagents and apparatus A neodymium perchlorate sample solution and Mastjnobu Ma e d a *, T oshihiko A m ay a , and other reagents used were prepared and analyzed H id e t a k e K ak iha na according to the same procedures as those in the *Department of Applid Chemistry, previous papers5-6. Nagoya Institute of Technology, All the apparatus employed were the same as Gokiso, Showa-ku, Nagoya 466, Japan those in Ref. 7. Research Laboratory for Nuclear Reactors, Tokyo Institute of Technology, Preparation of a test solution O-okayama, Meguro-ku, Tokyo 152, Japan A test solution was prepared as follows. A (Z. Naturforsch. 32 b, 1493-1495 [1977]; received August 30, 1977) slightly acidic neodymium perchlorate solution, which had been freed from CO 2 by passing purified Deuterium Isotope Effect, Formation Constant, Heavy Water, Hydrolysis, Neodymium Ion N2 gas, was electrolyzed to reduce L+ ions by using a d. c. power supply until precipitates appeared. In order to saturate the solution with Nd(OL )3 precipi The hydrolysis equilibria of Nd3+ ion in tates the mixture was stirred with a magnetic rod light- and heavy-water solutions containing for two days. The precipitates of Nd(OL )3 were 3 mol dm -3 (Li)C104 as an ionic medium were removed by filtration with G 4 glass filters. All the studied at 25 °C by measuring the lyonium- procedures were carried out under an atmosphere ion concentration with a glass electrode. of N 2 gas in a room kept at 25 ± 1 °C. -
A New Way for Probing Bond Strength J
A New Way for Probing Bond Strength J. Klein, H. Khartabil, J.C. Boisson, J. Contreras-Garcia, Jean-Philip Piquemal, E. Henon To cite this version: J. Klein, H. Khartabil, J.C. Boisson, J. Contreras-Garcia, Jean-Philip Piquemal, et al.. A New Way for Probing Bond Strength. Journal of Physical Chemistry A, American Chemical Society, 2020, 124 (9), pp.1850-1860. 10.1021/acs.jpca.9b09845. hal-02377737 HAL Id: hal-02377737 https://hal.archives-ouvertes.fr/hal-02377737 Submitted on 27 Mar 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. A New Way for Probing Bond Strength Johanna Klein,y Hassan Khartabil,y Jean-Charles Boisson,z Julia Contreras-Garc´ıa,{ Jean-Philip Piquemal,{ and Eric H´enon∗,y yInstitut de Chimie Mol´eculaire de Reims UMR CNRS 7312, Universit´ede Reims Champagne-Ardenne, Moulin de la Housse 51687 Reims Cedex 02 BP39 (France) zCReSTIC EA 3804, Universit´ede Reims Champagne-Ardenne, Moulin de la Housse 51687 Reims Cedex 02 BP39 (France) {Sorbonne Universit´es,UPMC, Laboratoire de Chimie Th´eoriqueand UMR CNRS 7616, 4 Pl Jussieu, 75252 Paris Cedex 05(France) E-mail: [email protected] Phone: +33(3)26918497 1 Abstract The covalent chemical bond is intimately linked to electron sharing between atoms. -
Understanding Drug-Drug Interactions Due to Mechanism-Based Inhibition in Clinical Practice
pharmaceutics Review Mechanisms of CYP450 Inhibition: Understanding Drug-Drug Interactions Due to Mechanism-Based Inhibition in Clinical Practice Malavika Deodhar 1, Sweilem B Al Rihani 1 , Meghan J. Arwood 1, Lucy Darakjian 1, Pamela Dow 1 , Jacques Turgeon 1,2 and Veronique Michaud 1,2,* 1 Tabula Rasa HealthCare Precision Pharmacotherapy Research and Development Institute, Orlando, FL 32827, USA; [email protected] (M.D.); [email protected] (S.B.A.R.); [email protected] (M.J.A.); [email protected] (L.D.); [email protected] (P.D.); [email protected] (J.T.) 2 Faculty of Pharmacy, Université de Montréal, Montreal, QC H3C 3J7, Canada * Correspondence: [email protected]; Tel.: +1-856-938-8697 Received: 5 August 2020; Accepted: 31 August 2020; Published: 4 September 2020 Abstract: In an ageing society, polypharmacy has become a major public health and economic issue. Overuse of medications, especially in patients with chronic diseases, carries major health risks. One common consequence of polypharmacy is the increased emergence of adverse drug events, mainly from drug–drug interactions. The majority of currently available drugs are metabolized by CYP450 enzymes. Interactions due to shared CYP450-mediated metabolic pathways for two or more drugs are frequent, especially through reversible or irreversible CYP450 inhibition. The magnitude of these interactions depends on several factors, including varying affinity and concentration of substrates, time delay between the administration of the drugs, and mechanisms of CYP450 inhibition. Various types of CYP450 inhibition (competitive, non-competitive, mechanism-based) have been observed clinically, and interactions of these types require a distinct clinical management strategy. This review focuses on mechanism-based inhibition, which occurs when a substrate forms a reactive intermediate, creating a stable enzyme–intermediate complex that irreversibly reduces enzyme activity. -
Investigation of Evaporation Characteristics of Polonium and Its Lighter Homologues Selenium and Tellurium from Liquid Pb-Bi-Eutecticum
EUROPEAN ORGANIZATION FOR NUCLEAR RESEARCH CERN-PH-EP/2004-061 18 November 2004 Investigation of evaporation characteristics of polonium and its lighter homologues selenium and tellurium from liquid Pb-Bi-eutecticum J. Neuhausen*1, U. Köster2 and B. Eichler1 1Laboratory for Radio- and Environmental Chemistry; Paul Scherrer Institute, CH-5232 Villigen PSI, Switzerland 2CERN, ISOLDE, CH-1211 Genève 23, Switzerland Abstract The evaporation behaviour of polonium and its lighter homologues selenium and tellurium dissolved in liquid Pb-Bi-eutecticum (LBE) has been studied at various temperatures in the range from 482 K up to 1330 K under Ar/H2 and Ar/H2O-atmospheres using γ-ray spectroscopy. Polonium release in the temperature range of interest for technical applications is slow. Within short term (1h) experiments measurable amounts of polonium are evaporated only at temperatures above 973 K. Long term experiments reveal that a slow evaporation of polonium occurs at temperatures around 873 K resulting in a fractional polonium loss of the melt around 1% per day. Evaporation rates of selenium and tellurium are smaller than those of polonium. The presence of H2O does not enhance the evaporation within the error limits of our experiments. The thermodynamics and possible reaction pathways involved in polonium release from LBE are discussed. (Submitted to Radiochimica Acta) * Author for correspondence (E-mail: [email protected]). 2 1. Introduction Liquid Lead-Bismuth eutecticum (LBE) is proposed to be used as target material in spallation neutron sources [1] as well as in Accelerator Driven Systems (ADS) for the transmutation of long-lived nuclear waste [2]. In these systems polonium is formed as a product of (p,xn) and (n,γ)-reactions according to the following processes: 209Bi ⎯⎯(p,xn)⎯→208,209Po (1) γ β − 209Bi ⎯⎯(n,⎯)→210Bi ⎯⎯→⎯ 210Po (2) Within 1 year of operation employing a proton beam current of 1 mA around 2 g of polonium are produced in this manner [3].