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Author : John D. Roberts
Publisher :
ISBN 13 :
Total Pages : 156 pages
Book Rating : 4.:/5 (816 download)
Download or read book Notes on Molecular Orbital Calculations written by John D. Roberts and published by . This book was released on 1969 with total page 156 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : John D. Roberts
Publisher :
ISBN 13 :
Total Pages : 156 pages
Book Rating : 4.:/5 (63 download)
Download or read book Notes on Molecular Orbital Calculations written by John D. Roberts and published by . This book was released on 1962 with total page 156 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : C. J. Ballhausen
Publisher :
ISBN 13 :
Total Pages : 300 pages
Book Rating : 4.F/5 ( download)
Download or read book Molecular Orbital Theory written by C. J. Ballhausen and published by . This book was released on 1965 with total page 300 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : Carl Johan Ballhausen
Publisher :
ISBN 13 :
Total Pages : 296 pages
Book Rating : 4.F/5 ( download)
Download or read book Molecular Orbital Theory written by Carl Johan Ballhausen and published by . This book was released on 1964 with total page 296 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : John D. Roberts
Publisher :
ISBN 13 :
Total Pages : 156 pages
Book Rating : 4.:/5 (895 download)
Download or read book Notes on Molecular Orbital Calculation written by John D. Roberts and published by . This book was released on 1962 with total page 156 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : John D. Roberts (Chemist, United States)
Publisher :
ISBN 13 :
Total Pages : 156 pages
Book Rating : 4.:/5 (637 download)
Download or read book Notes on Molecular Orbital Calculations written by John D. Roberts (Chemist, United States) and published by . This book was released on 1961 with total page 156 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : John D. Roberts
Publisher :
ISBN 13 :
Total Pages : 156 pages
Book Rating : 4.:/5 (18 download)
Download or read book Notes on Molecular Orbital Calculations. Illustrated by the Author written by John D. Roberts and published by . This book was released on 1961 with total page 156 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : Einar Lindholm
Publisher : Springer Science & Business Media
ISBN 13 : 3642455956
Total Pages : 301 pages
Book Rating : 4.6/5 (424 download)
Download or read book Molecular Orbitals and their Energies, Studied by the Semiempirical HAM Method written by Einar Lindholm and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 301 pages. Available in PDF, EPUB and Kindle. Book excerpt: This treatment of molecular and atomic physics is primarily meant as a textbook. It is intended for both chemists and physicists. ·It can be read without much knowledge of quantum mechanics or mathematics, since all such details are explained-. It has developed through a series of lectures at the Royal Institute of Technology. The content is to about 50 % theoretical and to 50 % experimental. The reason why the authors, who are experimentalists, went into theory is the following. When we during the beginning of the 1970's measured photo electron spectra of organic molecules, it appeared to be impossible to understand them by use of available theoretical calculations. To handle hydrocarbons we ( together with C. Fridh ) constructed in 1972 a purely empirical procedure, SPINDO [1] which has proved to be useful, but the extension to molecules with hetero atoms appeared to be difficult. One of us ( L.A.) proposed then another purely ~~E!E!~~! EE2~~~~E~ ( Hydrogenic Atoms in Molecules, HAM/1, unpublished), in which the Fock matrix elements f5..y were parametrized using Slater's shielding concept. The self-repulsion was compensated by a term "-1". The §~~2~~_~ff2E~, HAM/2 [2] , started from the total energy E:. of the molecule. The atomic parts of L used the Slater shielding constants, and the bond parts of E. were taken from SPINDO. The Fock matrix elements Fpv were then obtained from E in a conventional way.
Author : G.H. Wagniere
Publisher : Springer Science & Business Media
ISBN 13 : 3642930506
Total Pages : 114 pages
Book Rating : 4.6/5 (429 download)
Download or read book Introduction to Elementary Molecular Orbital Theory and to Semiempirical Methods written by G.H. Wagniere and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 114 pages. Available in PDF, EPUB and Kindle. Book excerpt: These notes summarize in part lectures held regularly at the University of Zurich and, in the Summer of 1974, at the Semi nario Latinoamericano de QUimica Cuantica in Mexico. I am grateful to those who have encouraged me to publish these lec tures or have contributed to them by their suggestions. In particular, I wish to thank Professor J. Keller of the Univer sidad Nacional Autonoma in Mexico, Professor H. Labhart and Professor H. Fischer of the University of Zurich, as well as my former students Dr. J. Kuhn, Dr. W. Hug and Dr. R. Geiger. The aim of these notes is to provtde a summary and concise introduction to elementary molecular orbital theory, with an emphasis on semiempirical methods. Within the last decade the development and refinement of ab initio computations has tended to overshadow the usefulness of semiempirical methods. However, both approaches have their justification. Ab initio methods are designed for accurate predictions, at the expense of greater computational labor. The aim of semiempirical methods mainly lies in a semiquantitative classification of electronic pro perties and in the search for regularities within given classes of larger molecules. The reader is supposed to have had some previous basic instruc tion in quantum mechanics, such as is now offered in many uni versities to chemists in their third or fourth year of study. The bibliography should encourage the reader to consult other texts, in particular also selected publications in scientific journals.
Author : Keith Yates
Publisher : Elsevier
ISBN 13 : 0323152996
Total Pages : 384 pages
Book Rating : 4.3/5 (231 download)
Download or read book Hückel Molecular Orbital Theory written by Keith Yates and published by Elsevier. This book was released on 2012-12-02 with total page 384 pages. Available in PDF, EPUB and Kindle. Book excerpt: Huckel Molecular Orbital Theory aims to be a simple, descriptive, and non-mathematical introduction to the Huckel molecular orbital theory and its applications in organic chemistry, thus the more basic text found in the book. The book, after an introduction to related concepts such as quantum mechanics and chemical bonding, discusses the Huckel molecular orbital theory and its basic assumptions; the variation principle and the basic Huckel method; and the use of symmetry properties in simplifying Huckel method orbital calculations. The book also covers other related topics such as the extensions and improvements of the simple Huckel method; the quantitative significance Huckel molecular orbital results; and the principle of conservation of orbital symmetry. The text is recommended for undergraduate students of organic chemistry who wish to be acquainted with the basics of the Huckel molecular orbital theory.
Author : Peter O'D. Offenhartz
Publisher :
ISBN 13 :
Total Pages : 392 pages
Book Rating : 4.3/5 (91 download)
Download or read book Atomic and Molecular Orbital Theory written by Peter O'D. Offenhartz and published by . This book was released on 1970 with total page 392 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : Jerry R. Dias
Publisher : Springer Science & Business Media
ISBN 13 : 3642778941
Total Pages : 123 pages
Book Rating : 4.6/5 (427 download)
Download or read book Molecular Orbital Calculations Using Chemical Graph Theory written by Jerry R. Dias and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 123 pages. Available in PDF, EPUB and Kindle. Book excerpt: Professor John D. Roberts published a highly readable book on Molecular Orbital Calculations directed toward chemists in 1962. That timely book is the model for this book. The audience this book is directed toward are senior undergraduate and beginning graduate students as well as practicing bench chemists who have a desire to develop conceptual tools for understanding chemical phenomena. Although, ab initio and more advanced semi-empirical MO methods are regarded as being more reliable than HMO in an absolute sense, there is good evidence that HMO provides reliable relative answers particularly when comparing related molecular species. Thus, HMO can be used to rationalize electronic structure in 1t-systems, aromaticity, and the shape use HMO to gain insight of simple molecular orbitals. Experimentalists still into subtle electronic interactions for interpretation of UV and photoelectron spectra. Herein, it will be shown that one can use graph theory to streamline their HMO computational efforts and to arrive at answers quickly without the aid of a group theory or a computer program of which the experimentalist has no understanding. The merging of mathematical graph theory with chemical theory is the formalization of what most chemists do in a more or less intuitive mode. Chemists currently use graphical images to embody chemical information in compact form which can be transformed into algebraical sets. Chemical graph theory provides simple descriptive interpretations of complicated quantum mechanical calculations and is, thereby, in-itself-by-itself an important discipline of study.
Author : Anne-Marie Sapse
Publisher : Oxford University Press
ISBN 13 : 0195356845
Total Pages : 248 pages
Book Rating : 4.1/5 (953 download)
Download or read book Molecular Orbital Calculations for Biological Systems written by Anne-Marie Sapse and published by Oxford University Press. This book was released on 1998-11-12 with total page 248 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular Orbital Calculations for Biological Systems is a hands-on guide to computational quantum chemistry and its applications in organic chemistry, biochemistry, and molecular biology. With improvements in software, molecular modeling techniques are now becoming widely available; they are increasingly used to complement experimental results, saving significant amounts of lab time. Common applications include pharmaceutical research and development; for example, ab initio and semi-empirical methods are playing important roles in peptide investigations and in drug design. The opening chapters provide an introduction for the non-quantum chemist to the basic quantum chemistry methods, ab initio, semi-empirical, and density functionals, as well as to one of the main families of computer programs, the Gaussian series. The second part then describes current research which applies quantum chemistry methods to such biological systems as amino acids, peptides, and anti-cancer drugs. Throughout the authors seek to encourage biochemists to discover aspects of their own research which might benefit from computational work. They also show that the methods are accessible to researchers from a wide range of mathematical backgrounds. Combining concise introductions with practical advice, this volume will be an invaluable tool for research on biological systems.
Author : Mandeep Dalal
Publisher : Dalal Institute
ISBN 13 : 8193872002
Total Pages : 480 pages
Book Rating : 4.1/5 (938 download)
Download or read book A Textbook of Inorganic Chemistry – Volume 1 written by Mandeep Dalal and published by Dalal Institute. This book was released on 2017-01-01 with total page 480 pages. Available in PDF, EPUB and Kindle. Book excerpt: An advanced-level textbook of inorganic chemistry for the graduate (B.Sc) and postgraduate (M.Sc) students of Indian and foreign universities. This book is a part of four volume series, entitled "A Textbook of Inorganic Chemistry – Volume I, II, III, IV". CONTENTS: Chapter 1. Stereochemistry and Bonding in Main Group Compounds: VSEPR theory, dπ -pπ bonds, Bent rule and energetic of hybridization. Chapter 2. Metal-Ligand Equilibria in Solution: Stepwise and overall formation constants and their interactions, Trends in stepwise constants, Factors affecting stability of metal complexes with reference to the nature of metal ion and ligand, Chelate effect and its thermodynamic origin, Determination of binary formation constants by pH-metry and spectrophotometry. Chapter 3. Reaction Mechanism of Transition Metal Complexes – I: Inert and labile complexes, Mechanisms for ligand replacement reactions, Formation of complexes from aquo ions, Ligand displacement reactions in octahedral complexes- acid hydrolysis, Base hydrolysis, Racemization of tris chelate complexes, Electrophilic attack on ligands. Chapter 4. Reaction Mechanism of Transition Metal Complexes – II: Mechanism of ligand displacement reactions in square planar complexes, The trans effect, Theories of trans effect, Mechanism of electron transfer reactions – types; Outer sphere electron transfer mechanism and inner sphere electron transfer mechanism, Electron exchange. Chapter 5. Isopoly and Heteropoly Acids and Salts: Isopoly and Heteropoly acids and salts of Mo and W: structures of isopoly and heteropoly anions. Chapter 6. Crystal Structures: Structures of some binary and ternary compounds such as fluorite, antifluorite, rutile, antirutile, crystobalite, layer lattices- CdI2, BiI3; ReO3, Mn2O3, corundum, pervoskite, Ilmenite and Calcite. Chapter 7. Metal-Ligand Bonding: Limitation of crystal field theory, Molecular orbital theory, octahedral, tetrahedral or square planar complexes, π-bonding and molecular orbital theory. Chapter 8. Electronic Spectra of Transition Metal Complexes: Spectroscopic ground states, Correlation and spin-orbit coupling in free ions for Ist series of transition metals, Orgel and Tanabe-Sugano diagrams for transition metal complexes (d1 – d9 states), Calculation of Dq, B and β parameters, Effect of distortion on the d-orbital energy levels, Structural evidence from electronic spectrum, John-Tellar effect, Spectrochemical and nephalauxetic series, Charge transfer spectra, Electronic spectra of molecular addition compounds. Chapter 9. Magantic Properties of Transition Metal Complexes: Elementary theory of magneto - chemistry, Guoy’s method for determination of magnetic susceptibility, Calculation of magnetic moments, Magnetic properties of free ions, Orbital contribution, effect of ligand-field, Application of magneto-chemistry in structure determination, Magnetic exchange coupling and spin state cross over. Chapter 10. Metal Clusters: Structure and bonding in higher boranes, Wade’s rules, Carboranes, Metal Carbonyl Clusters - Low Nuclearity Carbonyl Clusters, Total Electron Count (TEC). Chapter 11. Metal-π Complexes: Metal carbonyls, structure and bonding, Vibrational spectra of metal carbonyls for bonding and structure elucidation, Important reactions of metal carbonyls; Preparation, bonding, structure and important reactions of transition metal nitrosyl, dinitrogen and dioxygen complexes; Tertiary phosphine as ligand.
Author : Arvi Rauk
Publisher : John Wiley & Sons
ISBN 13 : 0471461849
Total Pages : 360 pages
Book Rating : 4.4/5 (714 download)
Download or read book Orbital Interaction Theory of Organic Chemistry written by Arvi Rauk and published by John Wiley & Sons. This book was released on 2004-04-07 with total page 360 pages. Available in PDF, EPUB and Kindle. Book excerpt: A practical introduction to orbital interaction theory and its applications in modern organic chemistry Orbital interaction theory is a conceptual construct that lies at the very heart of modern organic chemistry. Comprising a comprehensive set of principles for explaining chemical reactivity, orbital interaction theory originates in a rigorous theory of electronic structure that also provides the basis for the powerful computational models and techniques with which chemists seek to describe and exploit the structures and thermodynamic and kinetic stabilities of molecules. Orbital Interaction Theory of Organic Chemistry, Second Edition introduces students to the fascinating world of organic chemistry at the mechanistic level with a thoroughly self-contained, well-integrated exposition of orbital interaction theory and its applications in modern organic chemistry. Professor Rauk reviews the concepts of symmetry and orbital theory, and explains reactivity in common functional groups and reactive intermediates in terms of orbital interaction theory. Aided by numerous examples and worked problems, he guides readers through basic chemistry concepts, such as acid and base strength, nucleophilicity, electrophilicity, and thermal stability (in terms of orbital interactions), and describes various computational models for describing those interactions. Updated and expanded, this latest edition of Orbital Interaction Theory of Organic Chemistry includes a completely new chapter on organometallics, increased coverage of density functional theory, many new application examples, and worked problems. The text is complemented by an interactive computer program that displays orbitals graphically and is available through a link to a Web site. Orbital Interaction Theory of Organic Chemistry, Second Edition is an excellent text for advanced-level undergraduate and graduate students in organic chemistry. It is also a valuable working resource for professional chemists seeking guidance on interpreting the quantitative data produced by modern computational chemists.
Author : Anne-Marie Sapse
Publisher : Oxford University Press, USA
ISBN 13 : 0195098730
Total Pages : 248 pages
Book Rating : 4.1/5 (95 download)
Download or read book Molecular Orbital Calculations for Biological Systems written by Anne-Marie Sapse and published by Oxford University Press, USA. This book was released on 1998 with total page 248 pages. Available in PDF, EPUB and Kindle. Book excerpt: For the growing number of researchers in organic chemistry, biochemistry, and molecular biology who would like to augment their experiments with theoretical calculations, this book teaches the use of quantum chemical computer programs without going into the complete mathematical details.
Author : Ralph H. Petrucci
Publisher : Prentice Hall
ISBN 13 : 9780137032129
Total Pages : 10 pages
Book Rating : 4.0/5 (321 download)
Download or read book General Chemistry written by Ralph H. Petrucci and published by Prentice Hall. This book was released on 2010-05 with total page 10 pages. Available in PDF, EPUB and Kindle. Book excerpt:
