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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. -
A Textbook Chapter on Solubility Characteristics and the Precipitation of Asphaltenes
The Chemistry of Alberta Oil Sands, Bitumens and Heavy Oils Otto P. Strausz Elizabeth M. Lown Department of Chemistry Department of Chemistry University of Alberta University of Alberta The Alberta Energy Research Institute and Her Majes.ty the Queen in right of Alberta make no warranty, express or implied-, nor assume any legal liability or responsibility for the accuracy, completeness, or usefulness of any information, contained in this publication, nor that use thereof will not infringe on -privately owned ights. The views and opinions of the author expressed herein, do not necessarily reflect 'those of'the Alberta Energy Research Institute or'Her Majesty the Queen in. right of Alberta, The Government of Alberta, its officers, employees, agents, and consultants are exempted, excluded and absolved from all liability for damage or 'injury, howsoever caused, to any person in connection with or arising out of'the use by that person for any purpose -ofthis publication or its contents. Copyright © Dr. Otto Strausz 2003 ISBN 0778530965 Published by: Alberta Energy 'Research 'Institute ~"~'*~'"~ Suite 2540, Monenco Place 801 6th Avenue S.W Calgary Alberta, Canada T2P 3W2 www.aeri.ab.ca Contents Introduction . ............ ....................... ................................... 1 Bibliography.................... .................................... ............. 7 1. The Origin of Petroleum! ............................. ......... 9 1.0 Gen'esis of Petroleum ................................................. 12 2.0 Migration and Accumulation -
Intermolecular Forces and Solutions Chapter 7 Forces • Intra-Molecular Forces: Forces Within the Molecule
Intermolecular forces and Solutions Chapter 7 Forces • Intra-molecular forces: Forces within the molecule. Generally stronger. Examples: Ionic, polar covalent and non-polar covalent bonds. • Inter-molecular forces: Generally weaker. Examples: dipole-dipole and hydrogen bonding. • Where do we see the effects of intermolecular forces? • They are the attraction that holds water into its liquid and solid shape. • They are the forces that give water it's surface tension. • They are the forces that break when going from a solid to a liquid or a liquid to a gas. The type of molecule/ion determines the type of intermolecular force. Types of intermolecular forces • Ion-dipole (between ions and polar molecules) • dipole-dipole (between 2 polar molecules) • dipole-induced dipole (between a polar molecule and a non-polar molecules) • induced dipole - induced dipole (between 2 non- polar molecules) Water uses ion-dipole forces to dissolve salts HCl uses Dipole-Dipole Forces Hydrogen Bonding • A particularly strong example of dipole-dipole. • Occurs when there is an OH, NH or FH bond. H is very small and O N and F are very electronegative. Conditions for Hydrogen Bonding • Two important conditions must be met for hydrogen bonding to occur: o One molecule has a hydrogen atom attached by a covalent bond to an atom of N, O, or F. o The other molecule has an N, O, or F atom. Dipole-induced dipole induced dipole - induced dipole (also called London Forces) Larger molecules have more attractions What will be the intermolecular force in a pure substance? Factors that change boiling points • Type of Intermolecular Forces – The stronger the force, the higher the b.p. -
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. -
Starter for Ten 3
Learn Chemistry Starter for Ten 3. Bonding Developed by Dr Kristy Turner, RSC School Teacher Fellow 2011-2012 at the University of Manchester, and Dr Catherine Smith, RSC School Teacher Fellow 2011-2012 at the University of Leicester This resource was produced as part of the National HE STEM Programme www.rsc.org/learn-chemistry Registered Charity Number 207890 3. BONDING 3.1. The nature of chemical bonds 3.1.1. Covalent dot and cross 3.1.2. Ionic dot and cross 3.1.3. Which type of chemical bond 3.1.4. Bonding summary 3.2. Covalent bonding 3.2.1. Co-ordinate bonding 3.2.2. Electronegativity and polarity 3.2.3. Intermolecular forces 3.2.4. Shapes of molecules 3.3. Properties and bonding Bonding answers 3.1.1. Covalent dot and cross Draw dot and cross diagrams to illustrate the bonding in the following covalent compounds. If you wish you need only draw the outer shell electrons; (2 marks for each correct diagram) 1. Water, H2O 2. Carbon dioxide, CO2 3. Ethyne, C2H2 4. Phosphoryl chloride, POCl3 5. Sulfuric acid, H2SO4 Bonding 3.1.1. 3.1.2. Ionic dot and cross Draw dot and cross diagrams to illustrate the bonding in the following ionic compounds. (2 marks for each correct diagram) 1. Lithium fluoride, LiF 2. Magnesium chloride, MgCl2 3. Magnesium oxide, MgO 4. Lithium hydroxide, LiOH 5. Sodium cyanide, NaCN Bonding 3.1.2. 3.1.3. Which type of chemical bond There are three types of strong chemical bonds; ionic, covalent and metallic. -
Searching Coordination Compounds
CAS ONLINEB Available on STN Internationalm The Scientific & Technical Information Network SEARCHING COORDINATION COMPOUNDS December 1986 Chemical Abstracts Service A Division of the American Chemical Society 2540 Olentangy River Road P.O. Box 3012 Columbus, OH 43210 Copyright O 1986 American Chemical Society Quoting or copying of material from this publication for educational purposes is encouraged. providing acknowledgment is made of the source of such material. SEARCHING COORDINATION COMPOUNDS prepared by Adrienne W. Kozlowski Professor of Chemistry Central Connecticut State University while on sabbatical leave as a Visiting Educator, Chemical Abstracts Service Table of Contents Topic PKEFACE ............................s.~........................ 1 CHAPTER 1: INTRODUCTION TO SEARCHING IN CAS ONLINE ............... 1 What is Substructure Searching? ............................... 1 The Basic Commands .............................................. 2 CHAPTEK 2: INTKOOUCTION TO COORDINATION COPPOUNDS ................ 5 Definitions and Terminology ..................................... 5 Ligand Characteristics.......................................... 6 Metal Characteristics .................................... ... 8 CHAPTEK 3: STKUCTUKING AND REGISTKATION POLICIES FOR COORDINATION COMPOUNDS .............................................11 Policies for Structuring Coordination Compounds ................. Ligands .................................................... Ligand Structures........................................... Metal-Ligand -
Inorganic Chemistry for Dummies® Published by John Wiley & Sons, Inc
Inorganic Chemistry Inorganic Chemistry by Michael L. Matson and Alvin W. Orbaek Inorganic Chemistry For Dummies® Published by John Wiley & Sons, Inc. 111 River St. Hoboken, NJ 07030-5774 www.wiley.com Copyright © 2013 by John Wiley & Sons, Inc., Hoboken, New Jersey Published by John Wiley & Sons, Inc., Hoboken, New Jersey Published simultaneously in Canada No part of this publication may be reproduced, stored in a retrieval system or transmitted in any form or by any means, electronic, mechanical, photocopying, recording, scanning or otherwise, except as permitted under Sections 107 or 108 of the 1976 United States Copyright Act, without either the prior written permis- sion of the Publisher, or authorization through payment of the appropriate per-copy fee to the Copyright Clearance Center, 222 Rosewood Drive, Danvers, MA 01923, (978) 750-8400, fax (978) 646-8600. Requests to the Publisher for permission should be addressed to the Permissions Department, John Wiley & Sons, Inc., 111 River Street, Hoboken, NJ 07030, (201) 748-6011, fax (201) 748-6008, or online at http://www.wiley. com/go/permissions. Trademarks: Wiley, the Wiley logo, For Dummies, the Dummies Man logo, A Reference for the Rest of Us!, The Dummies Way, Dummies Daily, The Fun and Easy Way, Dummies.com, Making Everything Easier, and related trade dress are trademarks or registered trademarks of John Wiley & Sons, Inc. and/or its affiliates in the United States and other countries, and may not be used without written permission. All other trade- marks are the property of their respective owners. John Wiley & Sons, Inc., is not associated with any product or vendor mentioned in this book. -
Coordinate Covalent C F B Bonding in Phenylborates and Latent Formation of Phenyl Anions from Phenylboronic Acid†
J. Phys. Chem. A 2006, 110, 1295-1304 1295 Coordinate Covalent C f B Bonding in Phenylborates and Latent Formation of Phenyl Anions from Phenylboronic Acid† Rainer Glaser* and Nathan Knotts Department of Chemistry, UniVersity of MissourisColumbia, Columbia, Missouri 65211 ReceiVed: July 4, 2005; In Final Form: August 8, 2005 The results are reported of a theoretical study of the addition of small nucleophiles Nu- (HO-,F-)to - phenylboronic acid Ph-B(OH)2 and of the stability of the resulting complexes [Ph-B(OH)2Nu] with regard - - - - - to Ph-B heterolysis [Ph-B(OH)2Nu] f Ph + B(OH)2Nu as well as Nu /Ph substitution [Ph-B(OH)2Nu] - - - + Nu f Ph + [B(OH)2Nu2] . These reactions are of fundamental importance for the Suzuki-Miyaura cross-coupling reaction and many other processes in chemistry and biology that involve phenylboronic acids. The species were characterized by potential energy surface analysis (B3LYP/6-31+G*), examined by electronic structure analysis (B3LYP/6-311++G**), and reaction energies (CCSD/6-311++G**) and solvation energies - (PCM and IPCM, B3LYP/6-311++G**) were determined. It is shown that Ph-B bonding in [Ph-B(OH)2Nu] is coordinate covalent and rather weak (<50 kcal‚mol-1). The coordinate covalent bonding is large enough to inhibit unimolecular dissociation and bimolecular nucleophile-assisted phenyl anion liberation is slowed greatly by the negative charge on the borate’s periphery. The latter is the major reason for the extraordinary differences in the kinetic stabilities of diazonium ions and borates in nucleophilic substitution reactions despite their rather similar coordinate covalent bond strengths. -
Q1. (A) Van Der Waals' Forces Exist Between All Molecules
Q1. (a) Van der Waals’ forces exist between all molecules. Explain how these forces arise. ___________________________________________________________________ ___________________________________________________________________ ___________________________________________________________________ ___________________________________________________________________ ___________________________________________________________________ (3) (b) The table shows the boiling points of methanol (CH3OH) and methanethiol (CH3SH). Compound Boiling point / °C Methanol 65 Methanethiol 6 (i) Explain, in terms of their intermolecular forces, why the boiling points of these compounds are different. ______________________________________________________________ ______________________________________________________________ ______________________________________________________________ ______________________________________________________________ ______________________________________________________________ ______________________________________________________________ (3) (ii) Suggest how a mixture of methanol and methanethiol could be separated. ______________________________________________________________ ______________________________________________________________ (1) Bonding 3 SCT Page 1 of 18 (c) Suggest why methaneselenol (CH3SeH) has a higher boiling point than methanethiol (CH3SH). ___________________________________________________________________ ___________________________________________________________________ ___________________________________________________________________ -
Chapter 19 D-Block Metal Chemistry: General Considerations
Chapter 19 d-block metal chemistry: general considerations Ground state electronic configurations Reactivity, characteristic properties Electroneutrality principle Kepert Model Coordination Numbers Isomerism Electron configurations Exceptions: Cr, Cu, Nb, Mo, Au, La, Ce, and others 1 Trends in metallic radii (rmetal) across the three rows of s- and d-block metals Lanthanide contraction Cr Fe Mn 2 First Ionization energies Standard reduction potentials (298 K) 3 Reactivity of Metals Os 2O2 OsO4 Fe S FeS n V X VX (X F,n 5; X Cl,n 4; X Br,I,n 3) 2 2 n October 27, 2014 http://cen.acs.org/articles/92/i43/Iridium-Dressed-Nines.html Oxidation States Most stable states are marked in blue. An oxidation state enclosed in [ ] is rare. 4 MnCO3 NiSO4 K3Fe(CN)6 CuSO4▪5H2O CoCl2 CoCl2▪6H2O 2 2 CrK(SO ) •12H O [Co(OH 2 )6 ] 4Cl [CoCl4 ] 6H2O 4 2 2 pink blue Chromophore: the group of atoms in a molecule responsible for the absorption of electromagnetic radiation. Colors of d-block metal compounds For a single absorption in the visible region, the color you see is the complementary color of the light absorbed. •Many of the colors of low intensity are consistent with electronic d-d transitions. •In an isolated gas phase ion, such transitions would be forbidden by the Laporte selection rule, which states Δl = ± 1 where l is the orbital quantum number. - •Intense colors of species such as [MnO4] have a different origin, namely charge transfer (CT) absorptions or emissions. These are not subject to the Laporte selection rule. -
You Cannot Use a Red Pen to Take the Exam
Chemistry 320M/328M NAME (Print): _____________________________ Dr. Brent Iverson Final December 16, 2019 SIGNATURE: _____________________________ EID: _________________ Please print the first three letters of your last name in the three boxes Please Note: This test may be a bit long, but there is a reason. I would like to give you a lot of little questions, so you can find ones you can answer and show me what you know, rather than just a few questions that may be testing the one thing you forgot. I recommend you look the exam over and answer the questions you are sure of first, then go back and try to figure out the rest. Also make sure to look at the point totals on the questions as a guide to help budget your time. You cannot use a red pen to take the exam. You must have your answers written in PERMANENT ink if you want a regrade!!!! This means no test written in pencil or ERASABLE INK will be regraded. Please note: We routinely xerox a number of exams following initial grading to guard against receiving altered answers during the regrading process. FINALLY, DUE TO SOME UNFORTUNATE RECENT INCIDENCTS YOU ARE NOT ALLOWED TO INTERACT WITH YOUR CELL PHONE IN ANY WAY. IF YOU TOUCH YOUR CELL PHONE DURING THE EXAM YOU WILL GET A "0" NO MATTER WHAT YOU ARE DOING WITH THE PHONE. PUT IT AWAY AND LEAVE IT THERE!!! Page Points 1 (29) 2 (23) 3 (24) 4 (24) 5 (-) 6 (-) 7 (-) 8 (28) 9 (21) 10 (23) 11 (26) 12 (27) 13 (32) 14 (32) 15 (33) 16 (16) 17 (11) 18 (10) 19 (19) 20 (10) 21 (14) Total (402) Take a deep breath and begin working. -
CBSE 12 & IIT-JEE Chem Survival Guide-Bonds & Structure by Prof
CBSE Standard 12 Chemistry Survival Guide - Bonds & Structure by Prof. Subhashish Chattopadhyay SKMClasses Bangalore Useful for IIT-JEE, I.Sc. PU-II, Boards, IGCSE IB AP-Chemistry and other exams Spoon Feeding Types of Bonds and Structure Simplified Knowledge Management Classes Bangalore My name is Subhashish Chattopadhyay . I have been teaching for IIT-JEE, Various International Exams ( such as IMO [ International Mathematics Olympiad ], IPhO [ International Physics Olympiad ], IChO [ International Chemistry Olympiad ] ), IGCSE ( IB ), CBSE, I.Sc, Indian State Board exams such as WB-Board, Karnataka PU-II etc since 1989. As I write this book in 2016, it is my 25 th year of teaching. I was a Visiting Professor to BARC Mankhurd, Chembur, Mumbai, Homi Bhabha Centre for Science Education ( HBCSE ) Physics Olympics camp BARC Campus. CBSE Standard 12 Chemistry Survival Guide - Bonds & Structure by Prof. Subhashish Chattopadhyay SKMClasses Bangalore Useful for IIT-JEE, I.Sc. PU-II, Boards, IGCSE IB AP-Chemistry and other exams CBSE Standard 12 Chemistry Survival Guide - Bonds & Structure by Prof. Subhashish Chattopadhyay SKMClasses Bangalore Useful for IIT-JEE, I.Sc. PU-II, Boards, IGCSE IB AP-Chemistry and other exams I am Life Member of … - IAPT ( Indian Association of Physics Teachers ) - IPA ( Indian Physics Association ) - AMTI ( Association of Mathematics Teachers of India ) - National Human Rights Association - Men’s Rights Movement ( India and International ) - MGTOW Movement ( India and International ) And also of IACT ( Indian Association of Chemistry Teachers ) The selection for National Camp ( for Official Science Olympiads - Physics, Chemistry, Biology, Astronomy ) happens in the following steps …. 1 ) NSEP ( National Standard Exam in Physics ) and NSEC ( National Standard Exam in Chemistry ) held around 24 rth November.