Landolt-Börnstein / New Series

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2 Landolt-Börnstein / New Series

3 Landolt-Börnstein Numerical Data and Functional Relationships in Science and Technology New Series Editor in Chief: W. Martienssen Units and Fundamental Constants in Physics and Chemistry Elementary Particles, Nuclei and Atoms (Group I) (Formerly: Nuclear and Particle Physics) Molecules and Radicals (Group II) (Formerly: Atomic and Molecular Physics) Condensed Matter (Group III) (Formerly: Solid State Physics) Physical Chemistry (Group IV) (Formerly: Macroscopic Properties of Matter) Geophysics (Group V) Astronomy and Astrophysics (Group VI) Biophysics (Group VII) Advanced Materials and Technologies (Group VIII) Some of the group names have been changed to provide a better description of their contents.

4 Landolt-Börnstein Numerical Data and Functional Relationships in Science and Technology New Series / Editor in Chief: W. Martienssen Group II: Molecules and Radicals Volume 27 Diamagnetic Susceptibility and Anisotropy Subvolume B Diamagnetic Susceptibility of Organic Compounds, Oils, Paraffins and Polyethylenes Editor R.R. Gupta Authors M. Kumar, R. Gupta

5 ISSN (Molecules and Radicals) ISBN Springer Berlin Heidelberg New York Library of Congress Cataloging in Publication Data Zahlenwerte und Funktionen aus Naturwissenschaften und Technik, Neue Serie Editor in Chief: W. Martienssen Vol. II/27B: Editor: R.R. Gupta At head of title: Landolt-Börnstein. Added t.p.: Numerical data and functional relationships in science and technology. Tables chiefly in English. Intended to supersede the Physikalisch-chemische Tabellen by H. Landolt and R. Börnstein of which the 6th ed. began publication in 1950 under title: Zahlenwerte und Funktionen aus Physik, Chemie, Astronomie, Geophysik und Technik. Vols. published after v. 1 of group I have imprint: Berlin, New York, Springer-Verlag Includes bibliographies. 1. Physics--Tables. 2. Chemistry--Tables. 3. Engineering--Tables. I. Börnstein, R. (Richard), II. Landolt, H. (Hans), III. Physikalisch-chemische Tabellen. IV. Title: Numerical data and functional relationships in science and technology. QC ' This work is subject to copyright. All rights are reserved, whether the whole or part of the material is concerned, specifically the rights of translation, reprinting, reuse of illustrations, recitation, broadcasting, reproduction on microfilm or in other ways, and storage in data banks. Duplication of this publication or parts thereof is permitted only under the provisions of the German Copyright Law of September 9, 1965, in its current version, and permission for use must always be obtained from Springer-Verlag. Violations are liable for prosecution act under German Copyright Law. Springer is a part of Springer Science+Business Media springeronline.com Springer-Verlag Berlin Heidelberg 2008 Printed in Germany The use of general descriptive names, registered names, trademarks, etc. in this publication does not imply, even in the absence of a specific statement, that such names are exempt from the relevant protective laws and regulations and therefore free for general use. Product Liability: The data and other information in this handbook have been carefully extracted and evaluated by experts from the original literature. Furthermore, they have been checked for correctness by authors and the editorial staff before printing. Nevertheless, the publisher can give no guarantee for the correctness of the data and information provided. In any individual case of application, the respective user must check the correctness by consulting other relevant sources of information. Cover layout: Erich Kirchner, Heidelberg Typesetting: Authors and SciCaster (Dr. Christian Meier), Darmstadt Printing and Binding: AZ Druck, Kempten/Allgäu SPIN: / Printed on acid-free paper

6 Preface The present volume II/27 of Landolt-Börnstein series is a completely revised and extended edition of volume II/16. The present volume includes the extensive literature of diamagnetic susceptibility and magnetic anisotropy based on the literature survey of chemical abstracts up to The symbols and terminology relating to diamagnetic susceptibility and magnetic anisotropy with their explanations have also been presented. The present volume II/27 has been organized into three subvolumes: Subvolume II/27A : Diamagnetic susceptibility and magnetic anisotropy of inorganic and organo-metallic compounds. Subvolume II/27B : Diamagnetic Susceptibility of Organic Compounds, Oils, Paraffins and Polyethylenes Subvolume II/27C : Diamagnetic susceptibility and magnetic anisotropy of organic compounds. The present subvolume II/27B includes diamagnetic susceptibility of organic compounds. The calculated values of diamagnetic susceptibility of organic compounds have also been presented alongwith their experimental values. The calculated values of diamagnetic susceptibility have been calculated with the use of structural parameters in structural formula by using different theoretical methods available in the literature. The theoretical methods have been presented in subvolume II/27A alongwith the experimental methods. The organic compounds with their structural formula have been arranged by gross formula using Hill s system. The values of experimental diamagnetic susceptibility have been expressed in both cgs and SI units. I wish to express my thanks to the authors for their contribution and excellent cooperation extended in the preparation of the present subvolume. I am extremely grateful to Dr. R. Poerschke, Editorial Director at Springer for his valuable suggestions and cooperation provided during the preparation of the present subvolume II/27B. I express my appreciations to Dr. C. Meier for critically reviewing the manuscript and providing valuable suggestions. The publisher and editorial staff at Springer are also gratefully acknowledged for their tireless efforts and cooperation in the production of the present subvolume. I express my profound sense of gratitude to Professor W. Martienssen, Editor-in-chief, Landolt-Börnstein series for his continued guidance, expertise comments, valuable suggestions and excellent cooperation without which the publication of the present subvolume would have been not possible in such a prestigious LB series. Jaipur, September 2007 R.R. Gupta, Editor

7 Editor: Gupta, R.R. 10 A, Vasundhara Colony, Tonk Road Jaipur , India Authors: Kumar, M. Department of Chemistry University of Rajasthan Jaipur , India Gupta, R. Department of Chemistry University of Rajasthan Jaipur , India

8 Contents II/27 Diamagnetic Susceptibility and Anisotropy Diamagnetic Susceptibility of Organic Compounds, Oils, Paraffins and Polyethylenes 1 General...see subvol. A 2 Units and conversion factors...see subvol. A 3 List of symbols and abbreviations...see subvol. A 4 Organization of tables...see subvol. A 5 Diamagnetic bulk susceptibility...see subvol. A 6 Diamagnetic bulk susceptibility of inorganic and organometallic compounds...see subvol. A 7 Diamagnetic susceptibility of organic compounds Diamagnetic bulk susceptibility data Compounds containing one carbon atom Compounds containing two carbon atoms Compounds containing three carbon atoms Compounds containing four carbon atoms Compounds containing five carbon atoms Compounds containing six carbon atoms Compounds containing seven carbon atoms Compounds containing eight carbon atoms Compounds containing nine carbon atoms Compounds containing ten carbon atoms Compounds containing eleven carbon atoms Compounds containing twelve carbon atoms Compounds containing thirteen carbon atoms Compounds containing fourteen carbon atoms Compounds containing fifteen carbon atoms Compounds containing sixteen carbon atoms Compounds containing seventeen carbon atoms Compounds containing eighteen carbon atoms Compounds containing nineteen carbon atoms Compounds containing twenty carbon atoms Compounds containing twenty-one carbon atoms Compounds containing twenty-two carbon atoms Compounds containing twenty-three carbon atoms Compounds containing twenty-four carbon atoms Compounds containing twenty-five carbon atoms Compounds containing twenty-six carbon atoms Compounds containing twenty-seven carbon atoms Compounds containing twenty-eight carbon atoms Compound containing twenty-nine carbon atoms Compounds containing thirty carbon atoms Compounds containing thirty-one to thirty-nine carbon atoms Compounds containing forty to eighty-four carbon atoms Oils Paraffins Polyethylenes References for References for calculated data References for measured data

9 Introduction 1 Introduction 1 General The present volume has been divided into three subvolumes according to the classes of compounds: Subvolume A: Diamagnetic susceptibility and magnetic anisotropy of inorganic and organometallic compounds; Subvolume B: Diamagnetic susceptibility of organic compounds (Part 1); Subvolume C: Diamagnetic susceptibility and magnetic anisotropy of organic compounds (Part 2). The data presented in this volume are based on the literature survey of the chemical abstracts up to The whole of the voluminous literature on diamagnetic susceptibility and magnetic anisotropy has been reported in CGS units (commonly abbreviated as cgs or cgs-emu and represented as cm 3 mol 1 ), however the experimental values of diamagnetic bulk susceptibility and magnetic anisotropy including magnetic susceptibility exaltations (MSE) have also been presented in SI units. The values in cgs units have been changed into SI units by the following conversion factor: M SI ½m 3 mol 1 Š¼½ Š M cgs ½cm 3 mol 1 Š 2 Units and conversion factors All data have been expressed in CGS-emu units but experimental diamagnetic susceptibilities as well as magnetic anisotropies are presented in SI-units also. However Table 2.1 presents definitions, units and conversion factors into SI units. Table 2.1: Definitions, units and conversion factors (For conversion from CGS-emu to SI units, replace the unit of column 2 by the value of column 3). Quantity CGS-emu SI unit H 1 Oe = 1 (erg cm 3 ) 1/ /4π Am 1 B 1 G = 1 (erg cm 3 ) 1/ Vsm 2 =10 4 T P (P + ) P = M V P = M V (P + = J V ) P 1Gcm Am 2 (4π Vsm) M (J) B = H +4πM B =µ 0 (H + M )(B =µ 0 H + J) M (J) 1G = 1 (erg cm 3 ) 1/ Am 1 (4π Vsm 2 ) χ P = χh P = χh (P + = χ μ 0 H ) χ 1cm 3 4π 10 6 m 3 (4π 10 6 m 3 ) χ v M = χ v H M = χh (J = χ v μ 0 H ) χ v 1 4π (4π) χ m χ m =(m/d)χ v χ m =(m/d)χ v χ m 1cm 3 mol 1 4π 10 6 m 3 mol 1 χ g χ g = χ v /d χ g = χ v /d χ g 1cm 3 g 1 4π 10 3 m 3 kg 1 Landolt-Börnstein New Series II/27B DOI: / _1 # Springer 2008

10 2 Introduction 3 List of symbols and abbreviations Symbol Unit Description χ v Magnetic volume susceptibility χ g cm 3 g 1 Magnetic mass susceptibility χ m, χ M cm 3 mol 1 Molar magnetic susceptibility Δχ m, Δχ M cm 3 mol 1 Excess susceptibility of mixtures: difference between measured and ideal molar susceptibility of mixtures of two components 1 and 2 (with x i the molar fraction of the component i): Δχ m = χ m, 1+2 [χ m, 1 xi +χ m, 2 x 2 ] χ a, χ b, χ c cm 3 mol 1 Principal magnetic susceptibilities along the crystals axes a, b, c for orthorhombic crystal systems χ 1, χ 2, χ 3 cm 3 mol 1 Principal magnetic susceptibilities for monoclinic and triclinic crystal systems (in monoclinic systems χ 3 -axis is parallel to the b-axis, χ 1 - and χ 2 -axes are in the a-c-plane with χ 1 χ 2 β Angle between a-axis and c-axis Ψ Angle between χ 1 axis and c-axis ϕ Angle between χ 1 -axis and a-axis θ Angle between χ 2 -axis and a-axis χ, χ cm 3 mol 1 Principal magnetic susceptibilities parallel and perpendicular to the highest rotational symmetry-axis for uniaxial (tetragonal, trigonal and hexagonal) crystal systems χ iso, χ aniso Isotropic and anisotropic magnetic susceptibility χ iso = 1/3(χ + χ ) and χ aniso = χ χ, respectively. cm 3 mol 1 Mean value of magnetic susceptibility: ¼ 1=3½ a þ b þ c Š ¼ 1=3½ 1 þ 2 þ 3 Š K 1, K 2, K 3 cm 3 mol 1 Principal magnetic susceptibilities of molecules in crystals; χ m = 1/3 (K 1 +K 2 +K 3 ) ΔK Magnetic anisotropy: ΔK = K 3 1/2 (K 1 +K 2 ) K aa, K bb, K cc cm 3 mol 1 Principal magnetic susceptibilities along the principal inertia axes a, b, c of free molecules ΔK 1, ΔK 2 cm 3 mol 1 Independent anisotropies of the magnetic susceptibility of molecules: K 1 ¼ 2K aa K bb K cc ; K 2 ¼ K bb K aa K cc ; K 1 ¼ 2ðK aa KÞ; K 2 ¼ 3ðK bb KÞ; K ¼ 1=3 ½K aa þ K bb þ K cc Š K, K cm 3 mol 1 Principal magnetic susceptibilities parallel and perpendicular to the molecular axis in linear and symmetric-top molecules or parallel and perpendicular to the heavy-atoms plane in asymmetric molecules, respectively. In the latter case K jj ¼ 1=2½K aa þ K bb Š; K? ¼ K cc ; K ¼ K? K jj ; m ¼ 2K jj þ 1=3K? ; K ¼ 3ð m K jj Þ (continued) DOI: / _1 Landolt-Börnstein # Springer 2008 New Series II/27B

11 Introduction 3 Symbol Unit Description T K The temperature at which the measurement has been made if it differs from room temperature x i Mole fraction of component i in mixtures ^ Magnetic susceptibility exaltation (MSE) Abbreviations tricl Triclinic GIAO Gauge invariant atomic orbitals mcl Monoclinic IGLO Individual gauge for localized orbitals orth Orthorhombic or rhombic IGAIM Individual gauges for atoms in molecules rhomb Rhombohedral or trigonal CSGT Continuous set of gauge transformation hex Hexagonal FSGO Floating spherical gaussian orbital tetr Tetragonal 4 Organization of tables The contents of the present volume have been arranged in three subvolumes as follows: Subvolume A includes theoretical and experimental methods of diamagnetic susceptibility. The tables on diamagnetic susceptibility and anisotropy of inorganic and organometallic compounds have been included in Sect. 6.1 and Sect. 7.1 respectively. The table on diamagnetic susceptibility of diamagnetic and paramagnetic ions has been included in Chapter 8. In Subvolume B experimental and theoretical diamagnetic susceptibility of organic compounds have been compiled and are presented in Sect Subvolume C: The diamagnetic susceptibilities of organic liquid mixtures are presented in Sect Diamagnetic susceptibilities of oils, paraffins and polyethylenes have been included in Sect. 2.1 to Sect The diamagnetic susceptibility contributions of the methylene group in different classes of organic compounds are presented in Sect Magnetic susceptibility exaltations of cyclic organic compounds are given in Sect Magnetic anisotropy data of crystals and molecules have been compiled in Sect The arrangement of the compounds in tables is based on their gross formulae which are arranged according to the Hill s system, i.e. in increasing order of carbon and hydrogen atoms. The other elements appear according to the alphabetical order of their chemical symbols. 5 Diamagnetic bulk susceptibility 5.1 Introduction When a substance is placed in a magnetic field of magnitude H the substance is magnetized and the magnetic induction is directly proportional to the strength of applied magnetic field. The magnetic induction (magnetic flux density) B is composed of two parts: the magnetic field H and the induction magnetization (=magnetic moment per unit volume) M. The magnetic flux density is given by B ¼ H þ 4M; where B, H, M are measured in the unit (erg cm 3 ) 1/2, called Gauss (G), in the case of B and M, and Oersted (Oe) in the case of H. The magnetization induced by the magnetic field depends on the strength of the magnetic field and the nature of the substance. ð1þ Landolt-Börnstein New Series II/27B DOI: / _1 # Springer 2008