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Author : John Norman Murrell
Publisher : Unknown
Page : 352 pages
File Size : 53,8 Mb
Release : 1971
Category : Hydrocarbons
ISBN : UOM:39076006380674
Author : J. N. Murrell
Publisher : Unknown
Page : 0 pages
File Size : 55,6 Mb
Release : 1971
Category : Hydrocarbons
ISBN : OCLC:1067939179
Table of symbols and abbreviations.
Author : Hiroshi Suzuki
Publisher : Elsevier
Page : 582 pages
File Size : 40,8 Mb
Release : 2012-12-02
Category : Science
ISBN : 9780323145268
Electronic Absorption Spectra and Geometry of Organic Molecules: An Application of Molecular Orbital Theory focuses on electronic absorption spectra of organic compounds and molecules. The book begins with the discussions on molecular spectra, electronic absorption spectra of organic compounds, and practical measures of absorption intensity. The text also focuses on molecular orbital theory and group theory. Molecular state functions; fundamental postulates of quantum theory; representation of symmetry groups; and symmetry operations and symmetry groups are described. The book also discusses shape of absorption bands and geometry of excited electronic states; effect of environment on electronic absorption spectra; and the application of simple LCAO MO method to simple π systems. An evaluation of the parameters used in simple LCAO MO method is presented. The text notes the usefulness and restrictions of simple LCAO MO method in the interpretation of electronic absorption spectra. The correlation between results of simple MO calculation and spectral data in aromatic hydrocarbons, and correlation between results of simple MO calculation and spectral data in conjugated linear polyenes are discussed. The book also looks at MO methods and the relations between electronic absorption spectra and geometry of molecules, biphenyl, styrene, and related compounds. The text is a good source of data for researchers and chemistry students who want to study electronic absorption spectra.
Author : Jozef Bicerano
Publisher : CRC Press
Page : 672 pages
File Size : 54,8 Mb
Release : 1992-03-17
Category : Technology & Engineering
ISBN : 0824784383
Author : Ernest R Davidson
Publisher : World Scientific
Page : 388 pages
File Size : 41,8 Mb
Release : 1997-10-31
Category : Electronic
ISBN : 9789814497312
This volume focuses on the use of quantum theory to understand and explain experiments in organic chemistry. High level ab initio calculations, when properly performed, are useful in making quantitative distinctions between various possible interpretations of structures, reactions and spectra. Chemical reasoning based on simpler quantum models is, however, essential to enumerating the likely possibilities. The simpler models also often suggest the type of wave function likely to be involved in ground and excited states at various points along reaction paths. This preliminary understanding is needed in order to select the appropriate higher level approach since most higher level models are designed to describe improvements to some reasonable zeroth order wave function. Consequently, most of the chapters in this volume begin with experimental facts and model functions and then progress to higher level theory only when quantitative results are required. In the first chapter, Zimmerman discusses a wide variety of thermal and photochemical reactions of organic molecules. Gronert discusses the use of ab initio calculations and experimental facts in deciphering the mechanism of β-elimination reactions in the gas phase. Bettinger et al focus on carbene structures and reactions with comparison of the triplet and singlet states. Next, Hrovat and Borden discuss more general molecules with competitive triplet and singlet contenders for the ground state structure. Cave explains the difficulties and considerations involved with many of the methods and illustrates the difficulties by comparing with the UV spectra of short polyenes. Jordan et al discuss long-range electron transfer using model compounds and model Hamiltonians. Finally, Hiberty discusses the breathing orbital valence bond model as a different approach to introducing the crucial σπ correlation that is known to be important in organic reactions. Contents:Some Theoretical Applications to Organic Chemistry (H E Zimmerman)Ab Initio Studies of Elimination Reaction Mechanisms (S Gronert)Computational Analyses of Prototype Carbene Structures and Reactions (H F Bettinger et al.)Violations of Hund's Rule in Organic Diradicals — Where to Look for Violations and How to Identify Them (D A Hrovat & W T Borden)Ab Initio Methods for the Description of Electronically Excited States: Survey of Methods and Selected Results (R J Cave)Long-Range Intramolecular Interactions: Implications for Electron Transfer (K D Jordan et al.)The Breathing Orbital Valence Bond Method (P C Hiberty) Readership: Graduate and postgraduate students in organic chemistry. keywords:Electronic Structure;Organic Chemistry;Reaction Mechanisms;Carbene Structures;Diradicals;Excited States;Long-Range Interaction;Valence Bond Theory;Molecular Orbitals
Author : C. R. Brundle
Publisher : Mittal Publications
Page : 274 pages
File Size : 48,8 Mb
Release : 2002
Category : Electron spectroscopy
ISBN : 8170998255
Author : Gerald Segal
Publisher : Springer Science & Business Media
Page : 285 pages
File Size : 48,5 Mb
Release : 2012-12-06
Category : Science
ISBN : 9781468425567
If one reflects upon the range of chemical problems accessible to the current quantum theoretical methods for calculations on the electronic structure of molecules, one is immediately struck by the rather narrow limits imposed by economic and numerical feasibility. Most of the systems with which experimental photochemists actually work are beyond the grasp of ab initio methods due to the presence of a few reasonably large aromatic ring systems. Potential energy surfaces for all but the smallest molecules are extremely expensive to produce, even over a restricted group of the possible degrees of freedom, and molecules containing the higher elements of the periodic table remain virtually untouched due to the large numbers of electrons involved. Almost the entire class of molecules of real biological interest is simply out of the question. In general, the theoretician is reduced to model systems of variable appositeness in most of these fields. The fundamental problem, from a basic computational point of view, is that large molecules require large numbers of basis functions, whether Slater type orbitals or Gaussian functions suitably contracted, to provide even a modestly accurate description of the molecular electronic environment. This leads to the necessity of dealing with very large matrices and numbers of integrals within the Hartree-Fock approximation and quickly becomes both numerically difficult and uneconomic.
Author : F. Scheinmann
Publisher : Elsevier
Page : 364 pages
File Size : 41,8 Mb
Release : 2013-10-22
Category : Science
ISBN : 9781483280837
An Introduction to Spectroscopic Methods for the Identification of Organic Compounds, Volume 2 covers the theoretical aspects and some applications of certain spectroscopic methods for organic compound identification. This book is composed of 10 chapters, and begins with an introduction to the structure determination from mass spectra. The subsequent chapter presents some mass spectrometry seminar problems and answers. This presentation is followed by discussions on the problems concerning the application of UV spectroscopy and electron spin resonance spectroscopy. Other chapters deal with some advances and development in NMR spectroscopy and the elucidation of structural formula of organic compounds by a combination of spectral methods. The final chapter surveys seminar problems and answers in the identification of organic compounds using NMR, IR, UV and mass spectroscopy. This book will prove useful to organic and analytical chemists.
Author : Boris Imelik,Jacques C. Vedrine
Publisher : Springer Science & Business Media
Page : 720 pages
File Size : 49,8 Mb
Release : 2013-06-29
Category : Science
ISBN : 9781475795899
to the Fundamental and Applied Catalysis Series Catalysis is important academically and industrially. It plays an essential role in the manufacture of a wide range of products, from gasoline and plastics to fertilizers and herbicides, which would otherwise be unobtainable or prohibitive ly expensive. There are few chemical-or oil-based material items in modern society that do not depend in some way on a catalytic stage in their manufacture. Apart from manufacturing processes, catalysis is finding other important and over-increasing uses; for example, successful applications of catalysis in the control ofpollution and its use in environmental control are certain to in crease in the future. The commercial import an ce of catalysis and the diverse intellectual challenges of catalytic phenomena have stimulated study by a broad spectrum of scientists including chemists, physicists, chemical engineers, and material scientists. Increasing research activity over the years has brought deeper levels of understanding, and these have been associated with a continually growing amount of published material. As recentlyas sixty years ago, Rideal and Taylor could still treat the subject comprehensively in a single volume, but by the 19 50s Emmett required six volumes, and no conventional multivolume text could now cover the whole of catalysis in any depth.
Author : Kenny B. Lipkowitz,Raima Larter,Thomas R. Cundari,Donald B. Boyd
Publisher : John Wiley & Sons
Page : 485 pages
File Size : 43,6 Mb
Release : 2004-08-16
Category : Science
ISBN : 9780471678847
THIS VOLUME, LIKE THOSE PRIOR TO IT, FEATURES CHAPTERS BY EXPERTS IN VARIOUS FIELDS OF COMPUTATIONAL CHEMISTRY. TOPICS COVERED IN VOLUME 20 INCLUDE VALENCE THEORY, ITS HISTORY, FUNDAMENTALS, AND APPLICATIONS; MODELING OF SPIN-FORBIDDEN REACTIONS; CALCULATION OF THE ELECTRONIC SPECTRA OF LARGE MOLECULES; SIMULATING CHEMICAL WAVES AND PATTERNS; FUZZY SOFT-COMPUTING METHODS AND THEIR APPLICATIONS IN CHEMISTRY; AND DEVELOPMENT OF COMPUTATIONAL MODELS FOR ENZYMES, TRANSPORTERS, CHANNELS, AND RECEPTORS RELEVANT TO ADME/TOX. FROM REVIEWS OF THE SERIES "Reviews in Computational Chemistry remains the most valuable reference to methods and techniques in computational chemistry." -JOURNAL OF MOLECULAR GRAPHICS AND MODELING "One cannot generally do better than to try to find an appropriate article in the highly successful Reviews in Computational Chemistry. The basic philosophy of the editors seems to be to help the authors produce chapters that are complete, accurate, clear, and accessible to experimentalists (in particular) and other nonspecialists (in general)." -JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Author : K. C. Smith
Publisher : Springer Science & Business Media
Page : 431 pages
File Size : 53,8 Mb
Release : 2013-11-11
Category : Science
ISBN : 9781468417135
Although there are several excellent books covering a few of the specialized areas of photobiology, at the present time there is no book that covers all areas of the science of photobiology. This book attempts to fill this void. The science of photobiology is currently divided into 14 subspecialty areas by the American Society for Photobiology. The first 14 chapters of this book deal with those subspecialty areas, each written by a leader in the field. Chapter 15, entitled "New Topics in Photobiology," highlights areas of research that may be desig nated sUbspecialties of photobiology in the future. This book has been written as a textbook to introduce the science of photobiology to advanced undergraduate and graduate students. The chapters are written to provide a broad overview of each topic. They are designed to contain the amount of information that might be presented in a one-to two-hour general lecture. The references are not meant to be exhaustive, but key refer ences are included to give students an entry into the literature. Frequently a more recent reference that reviews the literature will be cited rather than the first paper by the author making the original discovery. Whenever practical, a classroom demonstration or simple laboratory exercise has been provided to exemplify one or more major points in a chapter.
Author : Petr Klán,Jakob Wirz
Publisher : John Wiley & Sons
Page : 583 pages
File Size : 52,8 Mb
Release : 2009-03-23
Category : Science
ISBN : 9781405190886
Photochemistry of Organic Compounds: From Concepts to Practice provides a hands-on guide demonstrating the underlying principles of photochemistry and, by reference to a range of organic reaction types, its effective use in the synthesis of new organic compounds and in various applications. The book presents a complete and methodical approach to the topic, Working from basic principles, discussing key techniques and studies of reactive intermediates, and illustrating synthetic photochemical procedures. Incorporating special topics and case studies covering various applications of photochemistry in chemistry, environmental sciences, biochemistry, physics, medicine, and industry. Providing extensive references to the original literature and to review articles. Concluding with a chapter on retrosynthetic photochemistry, listing key reactions to aid the reader in designing their own synthetic pathways. This book will be a valuable source of information and inspiration for postgraduates as well as professionals from a wide range of chemical and natural sciences.
Author : James P. Snyder
Publisher : Elsevier
Page : 448 pages
File Size : 47,8 Mb
Release : 2013-10-22
Category : Science
ISBN : 9781483275659
Nonbenzenoid Aromatics, Volume II, provides an overview of the state of knowledge in the field of non-benzenoid aromatic compounds. The theme that threads its way through the six chapters is that of ""aromaticity,"" with each author making an effort to evaluate this concept in light of his own work. It is with this in mind that this treatise was initiated with an historical account tracing the development of the idea up to the discovery of the electron. The book begins with discussions of the estimation of the thermochemical and kinetic stability of a system which has not yet been synthesized and the calculation of electronic spectra. This is followed by separate chapters on the electron spin resonance (ESR) spectra of radical ions of nonbenzenoid aromatics; the theoretical and empirical bases of exaltation; and treatment of cyclic (4n + 2) π-electron systems with six or more π-electrons and bearing one or more formal charges. Subsequent chapters deal with the chemical binding and delocalization in phosphonitrilic derivatives, and cyclobutadiene-metal complexes.
Author : D. N. Sathyanarayana
Publisher : Universities Press
Page : 556 pages
File Size : 44,8 Mb
Release : 2001
Category : Absorption spectra
ISBN : 8173713715
This book provides a conceptual and experimental basis for the interpretation of electronic absorption spectroscopy and related techniques. The basic theories, instrumentation and interpretation of the spectra of organic and coordination compounds for structural studies are presented step-by-step, in an easily understandable style. related topics of emission spectroscopes are covered as well.
Author : Heinz-Helmut Perkampus
Publisher : Springer Science & Business Media
Page : 252 pages
File Size : 54,7 Mb
Release : 2013-03-08
Category : Science
ISBN : 9783642774775
UV-VIS spectroscopy is one of the oldest methods in molecular spectroscopy. The definitive formulation of the Bouguer-Lambert Beer law in 1852 created the basis for the quantitative evaluation of absorption measurements at an early date. This led firstly to colorimetry, then to photometry and finally to spectrophotometry. This evolution ran parallel with the development of detectors for measuring light intensities, i.e. from the human eye via the photo element and photocell, to the photomultiplier and from the photo graphic plate to the present silicon-diode detector both of which allow simultaneous measurement of the complete spectrum. With the development of quantum chemistry, increasing atten tion was paid to the correlation between light absorption and the structure of matter with the result that in recent decades a number of excellent discussions of the theory of electronic spectroscopy (UV-VIS and luminescence sp,~ctroscopy) have been published. Consequently, this extremely ivteresting aspect of molecular spec troscopy has dominated the teaching of the subject both in my own lectures and those of others. However, it is often overlooked that, in addition to the theory, applications of spectroscopic methods are of particular interest to scientists. For this reason, a lecture series about electronic spectroscopy given in the Institute for Physical Chemistry at the Heinrich-Heine-University in Dusseldorf was supplemented by one about "UV-VIS spectroscopy and its applications". This formed the basis of the present book.