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Science And Technology Of Atomic Molecular Condensed Matter Biological Systems

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Nanoclusters

Nanoclusters Book
Author : Anonim
Publisher : Elsevier
Release : 2010-12-20
ISBN : 0080964222
Language : En, Es, Fr & De

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Book Description :

This comprehensive book on Nanoclusters comprises sixteen authoritative chapters written by leading researchers in the field. It provides insight into topics that are currently at the cutting edge of cluster science, with the main focus on metal and metal compound systems that are of particular interest in materials science, and also on aspects related to biology and medicine. While there are numerous books on clusters, the focus on clusters as a bridge across disciplines sets this book apart from others. Delivers cutting edge coverage of cluster science Covers a broad range of topics in physics, chemistry, and materials science Written by leading researchers in the field

High Resolution NMR Spectroscopy Understanding Molecules and their Electronic Structures

High Resolution NMR Spectroscopy  Understanding Molecules and their Electronic Structures Book
Author : Anonim
Publisher : Newnes
Release : 2013-06-08
ISBN : 0444594140
Language : En, Es, Fr & De

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Book Description :

The progress in nuclear magnetic resonance (NMR) spectroscopy that took place during the last several decades is observed in both experimental capabilities and theoretical approaches to study the spectral parameters. The scope of NMR spectroscopy for studying a large series of molecular problems has notably broadened. However, at the same time, it requires specialists to fully use its potentialities. This is a notorious problem and it is reflected in the current literature where this spectroscopy is typically only used in a routine way. Also, it is seldom used in several disciplines in which it could be a powerful tool to study many problems. The main aim of this book is to try to help reverse these trends. This book is divided in three parts dealing with 1) high-resolution NMR parameters; 2) methods for understanding high-resolution NMR parameters; and 3) some experimental aspects of high-resolution NMR parameters for studying molecular structures. Each part is divided into chapters written by different specialists who use different methodologies in their work. In turn, each chapter is divided into sections. Some features of the different sections are highlighted: it is expected that part of the readership will be interested only in the basic aspects of some chapters, while other readers will be interested in deepening their understanding of the subject dealt with in them. Shows how NMR parameters are useful for structure assignment as well as to obtain insight on electronic structures Emphasis on conceptual aspects Contributions by specialists who use the discussed methodologies in their everyday work

High Resolution NMR Spectroscopy

High Resolution NMR Spectroscopy Book
Author : Rubén H. Contreras,Cláudio F. Tormena,Lucas C. Ducati,T. Llorente
Publisher : Elsevier Inc. Chapters
Release : 2013-06-08
ISBN : 0128083042
Language : En, Es, Fr & De

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Book Description :

In this chapter, the qualitative model described in is applied to show systematic rationalizations in terms of chemical interactions that define well-known trends for chemical shifts corresponding to 13C, 15N, 17O, and 19F isotopes. The theoretical fundamentals for this approach are given in . They could be a bit difficult to follow for readers who do not have a good training in physics and mathematics. However, this difficulty was intended to be overcome by resorting in to describing this approach and providing “physically” several mathematical expressions and describing them in terms of familiar concepts employed frequently in different branches of chemistry and structural biology. The authors believe that once readers understand how easy this approach is and how it facilitates building pictorial representations of how several chemical interactions can be detected by means of high-resolution NMR spectroscopy, the initial problems will be overcome very soon.

High Resolution NMR Spectroscopy

High Resolution NMR Spectroscopy Book
Author : Rubén H. Contreras
Publisher : Elsevier Inc. Chapters
Release : 2013-06-08
ISBN : 012808295X
Language : En, Es, Fr & De

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Book Description :

In this introductory chapter are described briefly the aims and scopes of this multiauthor book. One of the main ideas behind them is helping its readership to understand some approaches for extracting information on subtle chemical interactions, defining trends of such parameters from either measured or calculated high-resolution NMR parameters (indirect nuclear spin–spin coupling constants and nuclear magnetic shielding constant) without needing to acquire solid backgrounds on quantum chemistry. However, in all cases, the discussed ideas are based on solid grounds, and adequate references are quoted for readers interested in a better understanding of the basic concepts lying behind such approaches. It is highlighted that such discussions are restricted only to a few methods in order to both avoid overlapping this book with descriptions found in the current literature and to avoid lengthening this book beyond reasonable limits. It was also considered pertinent to include chapters dealing with concepts whose importance are increasing rapidly in modern NMR spectroscopy like for instance, relativistic effects on NMR parameters in compounds containing heavy atoms, and NMR spectroscopy in paramagnetic species, pNMR. Also, it was considered opportune including in this book excellent examples showing how very good excellent sets of experimental values can provide interesting insight in some chemical interactions.

Advanced Functional Materials

Advanced Functional Materials Book
Author : Anonim
Publisher : Newnes
Release : 2012-12-31
ISBN : 0444536825
Language : En, Es, Fr & De

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Book Description :

This book deals with functional materials that are in the frontiers of current materials science and technology research, development and manufacture. The first of its kind, it deals with three classes of materials, (1) magnetic semiconductors, (2) multiferroics, and (3) graphene. Because of the wide popularity of these materials there is a strong need for a book about these materials for graduate students, new researchers in science and technology, as well as experienced scientists and technologists, technology based companies and government institutes for science and technology. The book will provide this broad audience with both theoretical and experimental understanding to help in technological advances in the development of devices and related new technologies based on these very interesting and novel materials. Covers both the theoretical and experimental aspects of advanced functional materials, which are important for use in a number of rapidly developing novel technological devices Includes excellent coverage of three of the leading advanced functional materials Edited by a leading expert at the forefront of advanced functional materials research

High Resolution NMR Spectroscopy

High Resolution NMR Spectroscopy Book
Author : Rubén H. Contreras,M.B. Ferraro,Martin C. Ruiz de Azúa,Gustavo A. Aucar
Publisher : Elsevier Inc. Chapters
Release : 2013-06-08
ISBN : 0128082968
Language : En, Es, Fr & De

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Book Description :

This chapter describes briefly chemical shifts (or nuclear magnetic shielding constants) and indirect spin–spin coupling constants. They are well known as powerful tools for studying several molecular properties which are very important in different branches of the broad field of molecular sciences. The present description is oriented to an interdisciplinary audience and therefore it is expected that it can be followed for readers without strong backgrounds either in mathematics or physics. After a short revision of basic concepts, a qualitative method devised to extract information on electronic molecular structures is described. This aim is achieved employing this qualitative method for relating such parameters known in different series of compounds with several common chemical interactions. Since both types of NMR parameters present second-rank tensor properties, it is discussed how such property is affected in molecules measured in isotropic phase. Anybody with mathematical and physical background would answer immediately, “in isotropic phase is only observed one-third of the respective tensor trace.” However, in molecules that trace depends on the relative orientation of the Principal Axes System and bonds associated to the atom whose nuclear magnetic shielding is studied, or to the straight line connecting a pair of coupled nuclei. To describe these effects in this chapter is coined the expression “the geometric effect” to identify them. The same expression is also employed in . A list of exercises and appropriate references are included at the end of this chapter.

High Resolution NMR Spectroscopy

High Resolution NMR Spectroscopy Book
Author : Gustavo A. Aucar,Martin C. Ruiz de Azúa,Claudia G. Giribet
Publisher : Elsevier Inc. Chapters
Release : 2013-06-08
ISBN : 0128082992
Language : En, Es, Fr & De

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Book Description :

Polarization propagators (PP) are powerful theoretical tools that allow carrying out a deep analysis of the electronic mechanisms underlying any molecular response property. The inner projections of the PP and contributions from localized orbitals within the PP approaches described in were developed to fully take advantage of this power of analysis for the study of NMR spectroscopic parameters. They are based on the use of localized molecular orbitals (LMOs) related to chemically intuitive concepts to decompose the mathematical expression of these parameters into coupling pathways or shielding pathways. Each of them may be furthermore decomposed into two new objects: (i) perturbators, which give information on the efficiency of a given magnetic perturbation to produce local excitations and (ii) the principal propagator matrix elements which provide deep understanding on the way perturbations are transmitted within the electronic framework of the molecule under study. Applications are presented in , both within semiempirical and ab initio approaches: the Karplus rule, a general analysis of the signs of J couplings, σ–π decomposition, hyperconjugative effects in transmission of J couplings, general features of 1J couplings, and intermolecular couplings in hydrogen-bonded systems. All applications were especially selected to cover examples in which qualitative physical insight can be gained.

Solid Surfaces and Nanostructures

Solid Surfaces and Nanostructures Book
Author : Bhupendra Nath Dev,Jens Falta
Publisher : Newnes
Release : 2013-07-13
ISBN : 9780080957135
Language : En, Es, Fr & De

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Book Description :

Solid Surfaces and Nanostructures

High Resolution NMR Spectroscopy

High Resolution NMR Spectroscopy Book
Author : Krystyna Kamieńska-Trela,Jacek Wójcik
Publisher : Elsevier Inc. Chapters
Release : 2013-06-08
ISBN : 0128083050
Language : En, Es, Fr & De

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Book Description :

This chapter is devoted to the 1–3JCCs and to the factors influencing their magnitude. The experimental and calculated J data presented in the subsequent parts of the chapter are arranged with the thought of showing how hybridization, substituent electronegativity, the complex and hydrogen bond formation, and geometry of the compound bear on the JCC magnitude and which range of changes can be expected for a given type of coupling when all these effects are taken into account. The subsequent sections are devoted to the couplings across single, double, and triple CC bonds and to the couplings in aromatic and heteroaromatic systems and in the compounds of biological importance. It is also shown that at the present level of theory, it is possible in many cases to reproduce the experimental J values very exactly, achieving one-to-one correspondence.

High Resolution NMR Spectroscopy

High Resolution NMR Spectroscopy Book
Author : J.M. García de la Vega,J. San Fabián
Publisher : Elsevier Inc. Chapters
Release : 2013-06-08
ISBN : 012808300X
Language : En, Es, Fr & De

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Book Description :

Natural bond orbital and natural J-coupling methods are used for the analysis of the Fermi-contact contributions to spin–spin coupling constant (SSCC). In this way, the SSCCs are partitioned into three contributions: Lewis, delocalization, and repolarization. This partition is applied to the study of some chemical systems to explain the main electron delocalization effects on SSCCs.

High Resolution NMR Spectroscopy

High Resolution NMR Spectroscopy Book
Author : Rubén H. Contreras,Cláudio F. Tormena,Lucas C. Ducati
Publisher : Elsevier Inc. Chapters
Release : 2013-06-08
ISBN : 0128083026
Language : En, Es, Fr & De

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Book Description :

In this chapter, several nJXY SSCC trends involving the X and Y light atoms are discussed with considerable detail for different values of n, the number of formal bonds separating both coupling nuclei. First, couplings contributed mainly by the FC interaction are considered. Insight into their transmission mechanisms is obtained using at least one of the following three approaches: (a) the qualitative model described in ; (b) the FCCP-CMO approach, that is, studying Fermi contact coupling pathways in terms of canonical molecular orbitals; and (c) by using explicitly the known connection between the Fermi Hole and the FC term transmissions. Among others, the following interesting examples are mentioned, the “Perlin effect” for n=1 and X=C and Y=either C or H. The different signs known experimentally for analogous geminal couplings are discussed in terms of exchange interactions taking place in the region where both bonds overlap. For multicyclic compounds with n=4, the FC transmission between bridgehead carbon atoms is rationalized in terms of series of concatenated sequences of hyperconjugative interactions involving those bridgehead atoms. Although the main emphasis is put on the FC term for different SSCCs, some discussions include also “noncontact” terms, where the PSO and DSO terms are described in some detail. In some cases, they are discussed in terms of the qualitative model described in , and examples where the “geometric effect” can be envisaged on physical grounds are described. This is only a brief description of some of the many interesting examples discussed within this chapter.

High Resolution NMR Spectroscopy

High Resolution NMR Spectroscopy Book
Author : Juha Vaara
Publisher : Elsevier Inc. Chapters
Release : 2013-06-08
ISBN : 0128082976
Language : En, Es, Fr & De

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Book Description :

The theory and quantum-chemical calculations of the spectral parameters of nuclear magnetic resonance (NMR) are well established in the case of diamagnetic, closed-shell molecules. In contrast, NMR calculations of paramagnetic, open-shell molecules (pNMR) are scarce, limited by both assumptions within the underlying theoretical background as well as the availability of computational implementations. We discuss the systematic development of pNMR theory that recently culminated in a novel, general and systematic electronic structure approach for the shielding tensor and the associated chemical shift for paramagnetic, open-shell atoms, molecules, and nonmetallic solids. The approach has now been extended for the first time to a higher than doublet spin state as well as arbitrary spatial symmetry. The approach is formulated without reference to spin susceptibility, in contrast to the contemporary experimental procedure and approximate quantum-chemical treatment of axial zero-field splitting. As a result of the systematic procedure, all the temperature-dependent hyperfine shielding terms are generalized and, for example, the leading-order nonrelativistic dipolar term now provides an isotropic chemical shift contribution for species with triplet and higher spin multiplicity. Recent first-principles quantum-chemical calculations of pNMR chemical shifts are reviewed both using the novel theory as well as earlier approaches.

High Resolution NMR Spectroscopy

High Resolution NMR Spectroscopy Book
Author : Jochen Autschbach
Publisher : Elsevier Inc. Chapters
Release : 2013-06-08
ISBN : 0128082984
Language : En, Es, Fr & De

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Book Description :

For heavy atoms, and for molecules with heavy atoms, a theoretical description of the electronic structure needs to consider the finite speed of light and Einstein’s special relativity. This chapter provides a brief introduction to special relativity and to relativistic methods in quantum chemistry. It is shown how these methods can be used to calculate NMR chemical shifts and indirect spin–spin coupling constants (J-coupling). A number of examples are discussed where relativistic effects have a significant influence on these NMR parameters. In some cases for example, for indirect spin–spin coupling involving 199Hg, relativistic effects may be larger than the total value calculated with a nonrelativistic method.

High Resolution NMR Spectroscopy

High Resolution NMR Spectroscopy Book
Author : P. Lazzeretti
Publisher : Elsevier Inc. Chapters
Release : 2013-06-08
ISBN : 0128083018
Language : En, Es, Fr & De

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Book Description :

The Ramsey theory of nuclear magnetic resonance spectral parameters has been reformulated in terms of current densities induced in the electron cloud of a molecule by an external magnetic field and intramolecular magnetic dipoles at the nuclei. Conditions for invariance of nuclear magnetic shielding and nuclear spin–spin coupling tensors, in gauge transformations of the vector potentials associated to the magnetic perturbations, have been expressed via quantum mechanical sum rules, also providing constraints for charge conservation. It is shown that the combined use of current density and property density maps provides valuable tools for the rationalization of magnetic response.

High Resolution NMR Spectroscopy

High Resolution NMR Spectroscopy Book
Author : Jean-Cyrille Hierso
Publisher : Elsevier Inc. Chapters
Release : 2013-06-08
ISBN : 0128083034
Language : En, Es, Fr & De

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Book Description :

Spin–spin coupling constant J provides decisive data for organic compound characterization. This electron-mediated coupling is usually taught as transmitted between covalently bonded magnetic atoms. However, this physical interaction between nuclear spins is much more complex than that with regard to chemical bonding concept. Independent experimental and theoretical studies related to small organic and organometallic species (molecular mass below 2000gmol−1) have highlighted the existence of J couplings operating via clearly nonbonded interactions and known as “through-space” couplings. Interactions of this type are frequently reported and couplings involving 19F, 13C, 77Se, 15N, 31P, or 1H in hydrogen bonding are now clearly identifiable. This chapter aims to clarify this phenomenon often poorly known by routine users of NMR. Thus, nonbonded spin couplings can provide critical data for studying and determining molecular structures both in solution and in the solid state. This is illustrated herein through selected examples picked in different families of small organic and organometallic compounds.

Advanced Functional Materials

Advanced Functional Materials Book
Author : Biplab Sanyal,Olle Eriksson
Publisher : Newnes
Release : 2012
ISBN : 0444536817
Language : En, Es, Fr & De

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Book Description :

This book deals with functional materials that are in the frontiers of current materials science and technology research, development and manufacture. The first of its kind, it deals with three classes of materials, (1) magnetic semiconductors, (2) multiferroics, and (3) graphene. Because of the wide popularity of these materials there is a strong need for a book about these materials for graduate students, new researchers in science and technology, as well as experienced scientists and technologists, technology based companies and government institutes for science and technology. The book will provide this broad audience with both theoretical and experimental understanding to help in technological advances in the development of devices and related new technologies based on these very interesting and novel materials. Covers both the theoretical and experimental aspects of advanced functional materials, which are important for use in a number of rapidly developing novel technological devices Includes excellent coverage of three of the leading advanced functional materials Edited by a leading expert at the forefront of advanced functional materials research

Science and Detection Technologies for Contraband Substances

Science and Detection Technologies for Contraband Substances Book
Author : Daniel J. Pusiol,Antonio H. Figueiredo Neto
Publisher : Newnes
Release : 2014-09-12
ISBN : 9780444536440
Language : En, Es, Fr & De

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Book Description :

There is an overwhelming need for a better understanding of the techniques that are available and already in use for the detection of a broad variety of harmful drugs and explosives and also for possible improvements in current techniques and their implementation as well as the development of new techniques. The aim of this book is to present the basic principles of the different technologies that are nowadays available to deal with the problem of detecting and identifying contraband or illicit substances like explosive materials and narcotics. The authors present the scientific basis and experimental aspects of each technique, and also discuss the strengths and weaknesses of each technique. This makes an easy and quick comparison between the techniques possible. serves specific and immediate security needs broad and comprehensive overview of all techniques currently in use authors are renowned specialists in the field

Advances in Quantum Methods and Applications in Chemistry Physics and Biology

Advances in Quantum Methods and Applications in Chemistry  Physics  and Biology Book
Author : Matti Hotokka,Erkki J. Brändas,Jean Maruani,Gerardo Delgado-Barrio
Publisher : Springer Science & Business Media
Release : 2013-09-13
ISBN : 331901529X
Language : En, Es, Fr & De

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Book Description :

Advances in Quantum Methods and Applications in Chemistry, Physics, and Biology includes peer-reviewed contributions based on carefully selected presentations given at the 17th International Workshop on Quantum Systems in Chemistry, Physics, and Biology. New trends and state-of-the-art developments in the quantum theory of atomic and molecular systems, and condensed matter (including biological systems and nanostructures) are described by academics of international distinction.