Molecular Properties via Induced Current Densities
Author : Francesco Ferdinando Summa
Publisher : Springer Nature
Page : 164 pages
File Size : 32,92 MB
Release :
Category :
ISBN : 3031601599
Author : Francesco Ferdinando Summa
Publisher : Springer Nature
Page : 164 pages
File Size : 32,92 MB
Release :
Category :
ISBN : 3031601599
Author : Remi Chauvin
Publisher : Springer
Page : 582 pages
File Size : 40,30 MB
Release : 2016-04-19
Category : Science
ISBN : 3319290223
This is the first edited volume that features two important frameworks, Hückel and quantum chemical topological analyses. The contributors, which include an array of academics of international distinction, describe recent applications of such topological methods to various fields and topics that provide the reader with the current state-of-the-art and give a flavour of the wide range of their potentialities.
Author : G A Webb
Publisher : Royal Society of Chemistry
Page : 587 pages
File Size : 20,37 MB
Release : 2007-10-31
Category : Science
ISBN : 1847555233
As a spectroscopic method, nuclear magnetic resonance (NMR) has seen spectacular growth, both as a technique and in its applications. Today's applications of NMR span a wide range of scientific disciplines, from physics to biology to medicine. Each volume of Nuclear Magnetic Resonance comprises a combination of annual and biennial reports which together provide comprehensive coverage of the literature on this topic. This Specialist Periodical Report reflects the growing volume of published work involving NMR techniques and applications, in particular NMR of natural macromolecules, which is covered in two reports: NMR of Proteins and Nucleic Acids; and NMR of Carbohydrates, Lipids and Membranes. For those wanting to become rapidly acquainted with specific areas of NMR, Nuclear Magnetic Resonance provides unrivalled scope of coverage. Seasoned practitioners of NMR will find this an invaluable source of current methods and applications. Specialist Periodical Reports provide systematic and detailed review coverage in major areas of chemical research. Compiled by teams of leading experts in their specialist fields, this series is designed to help the chemistry community keep current with the latest developments in their field. Each volume in the series is published either annually or biennially and is a superb reference point for researchers. www.rsc.org/spr
Author : Fernando R. Ornellas
Publisher : Springer Science & Business Media
Page : 132 pages
File Size : 39,85 MB
Release : 2013-10-16
Category : Science
ISBN : 3642411630
In this Festschrift dedicated to the 65th birthday of Marco Antonio Chaer Nascimento, selected researchers in theoretical chemistry present research highlights on major developments in the field. Originally published in the journal Theoretical Chemistry Accounts, these outstanding contributions are now available in a hardcover print format. This volume will be of benefit in particular to those research groups and libraries that have chosen to have only electronic access to the journal. It also provides valuable content for all researchers in theoretical chemistry.
Author : P. Lazzeretti
Publisher : Elsevier Inc. Chapters
Page : 48 pages
File Size : 26,83 MB
Release : 2013-06-08
Category : Science
ISBN : 0128083018
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.
Author :
Publisher : Newnes
Page : 448 pages
File Size : 17,46 MB
Release : 2013-06-08
Category : Science
ISBN : 0444594140
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
Author : Patrick Norman
Publisher : John Wiley & Sons
Page : 678 pages
File Size : 44,54 MB
Release : 2018-01-15
Category : Technology & Engineering
ISBN : 1118794818
A comprehensive yet accessible exploration of quantum chemical methods for the determination of molecular properties of spectroscopic relevance Molecular properties can be probed both through experiment and simulation. This book bridges these two worlds, connecting the experimentalist's macroscopic view of responses of the electromagnetic field to the theoretician’s microscopic description of the molecular responses. Comprehensive in scope, it also offers conceptual illustrations of molecular response theory by means of time-dependent simulations of simple systems. This important resource in physical chemistry offers: A journey in electrodynamics from the molecular microscopic perspective to the conventional macroscopic viewpoint The construction of Hamiltonians that are appropriate for the quantum mechanical description of molecular properties Time- and frequency-domain perspectives of light–matter interactions and molecular responses of both electrons and nuclei An introduction to approximate state response theory that serves as an everyday tool for computational chemists A unified presentation of prominent molecular properties Principles and Practices of Molecular Properties: Theory, Modeling and Simulations is written by noted experts in the field. It is a guide for graduate students, postdoctoral researchers and professionals in academia and industry alike, providing a set of keys to the research literature.
Author : Israel Fernandez
Publisher : Elsevier
Page : 517 pages
File Size : 19,2 MB
Release : 2021-05-16
Category : Science
ISBN : 0128227435
Evaluating the aromaticity of a molecular system and the influence of this concept on its properties is a crucial step in the development of novel aromatic systems. Modern computational methods can provide researchers with a high level of insight into such aromaticity, but identifying the most appropriate method for assessing a specific system can prove difficult. Aromaticity: Modern Computational Methods and Applications reviews the latest state-of-the-art computational methods in this field and discusses their applicability for evaluating the aromaticity of a system. In addition to covering aromaticity for typical organic molecules, this volume also explores systems possessing transition metals in their structures, macrocycles and even transition structures. The influence of the aromaticity on the properties of these species (including the structure, magnetic properties and reactivity) is highlighted, along with potential applications in fields including materials science and medicinal chemistry. Finally, the controversial and fuzzy nature of aromaticity as a concept is discussed, providing the basis for an updated and more comprehensive definition of this concept. Drawing on the knowledge of an international team of experts, Aromaticity: Modern Computational Methods and Applications is a unique guide for anyone researching, studying or applying principles of aromaticity in their work, from computational and organic chemists to pharmaceutical and materials scientists. - Reviews a range of computational methods to assess the aromatic nature of different compounds, helping readers select the most useful tool for the system they are studying - Presents a complete guide to the key concepts and fundamental principles of aromaticity - Provides guidance on identifying which variables should be modified to tune the properties of an aromatic system for different potential applications
Author : Pratim Kumar Chattaraj
Publisher : CRC Press
Page : 466 pages
File Size : 31,60 MB
Release : 2010-10-15
Category : Science
ISBN : 9781439813355
Metal clusters, an intermediate state between molecules and the extended solid, show peculiar bonding and reactivity patterns. Their significance is critical to many areas, including air pollution, interstellar matter, clay minerals, photography, catalysis, quantum dots, and virus crystals. In Aromaticity and Metal Clusters, dozens of international experts explore not only the basic aspects of aromaticity, but also the structures, properties, reactivity, stability, and other consequences of the aromaticity of a variety of metal clusters. Although the concept of aromaticity has been known for nearly two centuries, there is no way to measure it experimentally and no theoretical formula to calculate it. In order to gain insight into its exact nature, the authors of this volume examine various indirect characteristics such as geometrical, electronic, magnetic, thermodynamic, and reactivity considerations. The book begins by discussing the evolution of aromaticity from benzene to atomic clusters. Next, more specialized chapters focus on areas of significant interest. Topics discussed include: Computational studies on molecules with unusual aromaticity Electronic shells and magnetism in small metal clusters A density functional investigation on the structures, energetics, and properties of sodium clusters through electrostatic guidelines and molecular tailoring The correlation between electron delocalization and ring currents in all metallic aromatic compounds Phenomenological shell model and aromaticity in metal clusters Rationalizing the aromaticity indexes used to describe the aromatic behavior of metal clusters 5f orbital successive aromatic and antiaromatic zones in triangular uranium cluster chemistry This collection of diverse contributions, composed of the work of scientists worldwide, is destined to not only answer puzzling questions about the nature of aromaticity, but also to provoke further inquiry in the minds of researchers.
Author : Ron Naaman
Publisher : Springer
Page : 323 pages
File Size : 37,80 MB
Release : 2011-02-15
Category : Science
ISBN : 364218104X
Time-dependent density functional response theory for electronic chiroptical properties of chiral molecules; by Jochen Autschbach, Lucia Nitsch–Velasquez, and Mark Rudolph * Chiroptical Properties of Charge-Transfer Compounds; by Yoshihisa Inoue, Tadashi Mori * G-C content independent long-range charge transfer through DNA; by Tetsuro Majima * Induced chirality in porphiryn aggregates: the role of weak and strong interactions; by Roberto Purrello * Vibrational circular dichroism spectroscopy of chiral molecules in solution; by Yunjie Xu * Magneto-electric properties of self-assembled monolayers of chiral molecules; by Zeev Vager and Ron Naaman * Theory of adsorption induced chirality and electron transfer through chiral systems; by Spiros Skourtis and David Beratan * Chiral-selective surface chemistry induced by spin-polarized secondary electrons; by Richard Rosenberg