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Author: Jean Demaison Publisher: CRC Press ISBN: 1439811350 Category : Science Languages : en Pages : 302
Book Description
Molecular structure is the most basic information about a substance, determining most of its properties. Determination of accurate structures is hampered in that every method applies its own definition of "structure" and thus results from different sources can yield significantly different results. Sophisticated protocols exist to account for these
Author: Jean Demaison Publisher: CRC Press ISBN: 1439811350 Category : Science Languages : en Pages : 302
Book Description
Molecular structure is the most basic information about a substance, determining most of its properties. Determination of accurate structures is hampered in that every method applies its own definition of "structure" and thus results from different sources can yield significantly different results. Sophisticated protocols exist to account for these
Author: Nicolas Giuseppone Publisher: John Wiley & Sons ISBN: 3527821988 Category : Science Languages : en Pages : 448
Book Description
A must-have resource that covers everything from out-of-equilibrium chemical systems and materials to dissipative self-assemblies Out-of-Equilibrium Supramolecular Systems and Materials presents a comprehensive overview of the synthetic approaches that use supramolecular bonds in various out-of-thermodynamic equilibrium situations. With contributions from noted experts on the topic, the text contains information on the design of dissipative self-assemblies that maintain their structures when fueled by an external source of energy. The contributors also examine molecules and nanoscale objects and materials that can produce mechanical work based on molecular machines. Additionally, the book explores non-equilibrium supramolecular polymers that can be trapped in kinetically stable states, as well as out-of-equilibrium chemical systems and oscillators that are important to understand the emergence of complex behaviors and, in particular, the origin of life. This important book: Offers comprehensive coverage of fields from design of dissipative self-assemblies to non-equilibrium supramolecular polymers Presents information on a highly emerging and interdisciplinary topic Includes contributions from internationally renowned scientists Written for chemists, physical chemists, biochemists, material scientists, Out-of-Equilibrium Supramolecular Systems and Materials is an indispensable resource written by top scientists in the field.
Author: Natalja Vogt Publisher: Springer Nature ISBN: 3031360451 Category : Science Languages : en Pages : 482
Book Description
The properties of chemical, pharmaceutical, and biological compounds depend mainly on their molecular structure, whose determination is of fundamental interest. This book examines and systematizes more than three hundred striking structural determinations of free molecules. Featuring high-quality structural data and presenting modern techniques of their determinations by quantum chemistry, high-resolution spectroscopy and electron diffraction, the book is an indispensable resource for graduate students and professional scientists specializing in structural chemistry and other related fields.
Author: Paul Flowers Publisher: ISBN: 9781947172623 Category : Chemistry Languages : en Pages : 0
Book Description
Chemistry 2e is designed to meet the scope and sequence requirements of the two-semester general chemistry course. The textbook provides an important opportunity for students to learn the core concepts of chemistry and understand how those concepts apply to their lives and the world around them. The book also includes a number of innovative features, including interactive exercises and real-world applications, designed to enhance student learning. The second edition has been revised to incorporate clearer, more current, and more dynamic explanations, while maintaining the same organization as the first edition. Substantial improvements have been made in the figures, illustrations, and example exercises that support the text narrative. Changes made in Chemistry 2e are described in the preface to help instructors transition to the second edition.
Author: Jean Demaison Publisher: Springer Nature ISBN: 3030604926 Category : Science Languages : en Pages : 291
Book Description
This book presents a detailed look at experimental and computational techniques for accurate structure determination of free molecules. The most fundamental property of a molecule is its structure – it is a prerequisite for determining and understanding most other important properties of molecules. The determination of accurate structures is hampered by a myriad of factors, subjecting the collected data to non-negligible systematic errors. This book explains the origin of these errors and how to mitigate and even avoid them altogether. It features a detailed comparison of the different experimental and computation methods, explaining their interplay and the advantages of their combined use. Armed with this information, the reader will be able to choose the appropriate methods to determine – to a great degree of accuracy – the relevant molecular structure.
Author: J. Laane Publisher: Springer Science & Business Media ISBN: 9401120749 Category : Science Languages : en Pages : 640
Book Description
From the beginnings of modern chemistry, molecular structure has been a lively area of research and speculation. For more than half a century spectroscopy and other methods have been available to characterize the structures and shapes of molecules, particularly those that are rigid. However, most molecules are at least to some degree non-rigid and this non-rigidity plays an important role in such diverse areas as biological activity, energy transfer, and chemical reactivity. In addition, the large-amplitude vibrations present in non-rigid molecules give rise to unusual low-energy vibrational level patterns which have a dramatic effect on the thermodynamic properties of these systems. Only in recent years has a coherent picture of the energetics and dynamics of the conformational changes inherent in non-rigid (and semi-rigid) molecules begun to emerge. Advances have been made in a number of different experimental areas: vibrational (infrared and Raman) spectroscopy, rotational (microwave) spectroscopy, electron diffraction, and, most recently, laser techniques probing both the ground and excited electronic states. Theoretically, the proliferation of powerful computers coupled with scientific insight has allowed both empirical and ab initio methods to increase our understanding of the forces responsible for the structures and energies of non-rigid systems. The development of theory (group theoretical methods and potential energy surfaces) to understand the unique characteristics of the spectra of these floppy molecules has also been necessary to reach our present level of understanding. The thirty chapters in this volume contributed by the key speakers at the Workshop are divided over the various areas. Both vibrational and rotational spectroscopy have been effective at determining the potential energy surfaces for non-rigid molecules, often in a complementary manner. Recent laser fluorescence work has extended these types of studies to electronic excited states. Electronic diffraction methods provide radial distribution functions from which both molecular structures and compositions of conformational mixtures can be found. Ab initio calculations have progressed substantially over the past few years, and, when carried out at a sufficiently high level, can accurately reproduce (or predict ahead of time) experimental findings. Much of the controversy of the ARW related to the question of when an ab initio is reliable. Since the computer programs are readily available, many poor calculations have been carried out. However, excellent results can be obtained from computations when properly done. A similar situation exists for experimental analyses. The complexities of non-rigid molecules are many, but major strides have been taken to understand their structures and conformational processes.
Author: Natalja Vogt Publisher: Springer Nature ISBN: 3030294307 Category : Science Languages : en Pages : 930
Book Description
This handbook presents structural data on free polyatomic molecules. Since the structure of molecules defines the chemical, physical and biological properties of matter, this information is crucial for understanding, explaining and predicting chemical reactions and biochemical processes, developing new drugs and materials as well as studying interstellar media. Covering the structural data published between 2009 and 2017, this book supplements the previous Landolt–Börnstein volumes “Structure Data of Free Polyatomic Molecules” (eds. K. Kuchitsu, N. Vogt, M. Tanimoto), which included data from the literature published up to 2008. It systematizes and describes peculiarities of molecular structures for about 1000 compounds studied mainly by gas-phase electron diffraction and rotational spectroscopy. All structures are given in three-dimensional representations.
Author: Istvan Hargittai Publisher: Springer Science & Business Media ISBN: 3642930786 Category : Science Languages : en Pages : 182
Book Description
Recently, the molecular structures of a relatively large number of sulphone compounds have been elucidated in the vapour phase by electron diffraction and microwave spectroscopy. The main purpose of these studies is the determination of the sulphur bond configuration and the conformational properties. This leads to the observation and correlation of characteristic structural variations as various ligands are attached to the S02 group and as comparisons are made with related molecules. Today it may be said that the structure of sulphone molecules is relatively well studied, and it appeared necessary to systematize the accumulated experimental data after critical considerations. This is done in the first part of this monograph. The second part presents the observed characteristic structural variations. Attempts are made to interpret these variations by valence shell electron pair repulsions and-non-bonded interactions. Correlation relationships between geometric and vibrational parameters are also presented. It is the metrical aspects of the molecular structure which are primarily considered. Since they correlate with other aspects of the molecular structure, e.g. electronic, it is hoped that the experimental information on the molecular geometry provides stim ulus for further experimental, and, in particular, theoretical work on sulphones and related systems. IV It is attempted to cover all electron diffraction and micro wave spectroscopic investigations on sulphone molecules to date. Admittedly, however, relatively larger weight is given to the electron diffraction studies originating from the author's own laboratory.
Author: Zvonimir B. Maksic Publisher: Springer Science & Business Media ISBN: 3642612792 Category : Science Languages : en Pages : 349
Book Description
"Imagination and shrewd guesswork are powerful instruments for acquiring scientific knowledge . . . " 1. H. van't Hoff The last decades have witnessed a rapid growth of quantum chemistry and a tremendous increase in the number of very accurate ab initio calculations of the electronic structure of molecules yielding results of admirable accuracy. This dramatic progress has opened a new stage in the quantum mechanical description of matter at the molecular level. In the first place, highly accurate results provide severe tests of the quantum mecha nics. Secondly, modern quantitative computational ab initio methods can be synergetically combined with various experimen tal techniques thus enabling precise numerical characterization of molecular properties better than ever anticipated earlier. However, the role of theory is not exhausted in disclosing the fundamental laws of Nature and production of ever increasing sets of data of high accuracy. It has to provide additionally a means of systematization, recognition of regularities, and ratio nalization of the myriads of established facts avoiding in this way complete chaos. Additional problems are represented by molecular wavefunctions provided by the modern high-level computational quantum chemistry methods. They involve, in principle, all the information on molecular system, but they are so immensely complex that can not be immediately understood in simple and physically meaningful terms. Both of these aspects, categorization and interpretation, call for conceptual models which should be preferably pictorial, transparent, intuitively appealing and well-founded, being sometimes useful for semi quantitative purposes.
Author: Jean Demaison
Author: Jean Demaison
Author: Nicolas Giuseppone
Author: Natalja Vogt
Author: Paul Flowers
Author: Jean Demaison
Author: J. Laane
Author: Natalja Vogt
Author: 
Author: Istvan Hargittai
Author: Zvonimir B. Maksic