Excitation Energies and Properties of Open-Shell Singlet Molecules

Excitation Energies and Properties of Open-Shell Singlet Molecules
Author: Masayoshi Nakano
Publisher: Springer
Total Pages: 129
Release: 2014-08-02
Genre: Science
ISBN: 3319081209

This brief investigates the diradical character, which is one of the ground-state chemical indices for "bond weakness" or "electron correlation" and which allows researchers to explore the origins of the electron-correlation-driven physico-chemical phenomena concerned with electronic, optical and magnetic properties as well as to control them in the broad fields of physics and chemistry. It then provides the theoretical fundamentals of ground and excited electronic structures of symmetric and asymmetric open-shell molecular systems by using model molecular systems. Moreover, it presents the theoretical design guidelines for a new class of open-shell singlet molecular systems for nonlinear optics (NLO) and singlet fission.

Polycyclic Arenes and Heteroarenes

Polycyclic Arenes and Heteroarenes
Author: Qian Miao
Publisher: John Wiley & Sons
Total Pages: 356
Release: 2015-12-21
Genre: Science
ISBN: 3527338470

The first book of its kind to focus on the chemistry of this promising class of molecules. Edited by an innovator in the field, who has gathered an international team of well-established experts, this is a comprehensive overview of the rapidly developing field of polycyclic (hetero)arenes, specifically highlighting on their molecular design and the latest synthetic procedures, as well as chemical and physical properties. Each chapter is dedicated to a specific compound class, the first eight covering polycyclic arenes, including both planar and non-planar conjugated molecules, while chapters nine to twelve deal with polycylic heteroarenes according to the heteroatoms, namely N, B, S and P. Important current and emergent applications in the field are also discussed, ranging from molecular sensors to electronic devices. The result is an essential reference for researchers in synthetic and physical organic chemistry, supramolecular chemistry, and materials science.

Chemistry of Carbon Nanostructures

Chemistry of Carbon Nanostructures
Author: Klaus Muellen
Publisher: Walter de Gruyter GmbH & Co KG
Total Pages: 330
Release: 2017-06-12
Genre: Science
ISBN: 3110284642

Chemistry of Carbon Nanostructures aims to present the current state-of-the-art synthesis and application of carbon materials like nano diamonds, ribbons and graphene-like structures in science and engineering. Edited by Professor Klaus Müllen, who received the Adolf von Bayer Medal for his contribution to Carbon Chemistry, and Xinliang Feng, this book combines outstanding contributions by a renowned international team of experts. The authors discuss chemical aspects of carbon nanostructures, their synthesis, functionalization and design strategies for defi ned applications. Recent advances in carbon nanomembranes, molecule-assisted ultrasound-induced liquid-phase exfoliation of graphene, and solution synthesis of graphene nanoribbons and biological application of nanodiamonds are highlighted topics. This book provides an excellent reference on the chemistry of carbon nanostructures for Chemists, Materials Scientists, Condensed-matter Physicists, Surface Scientists, and Engineers.

Advances in Quantum Chemistry: Ratner Volume

Advances in Quantum Chemistry: Ratner Volume
Author:
Publisher: Academic Press
Total Pages: 286
Release: 2017-05-25
Genre: Science
ISBN: 0128128895

Advances in Quantum Chemistry, Volume 75 presents work and reviews of current progress in computational quantum mechanics as presented by some of the world's leading experts. This latest release includes chapters on Mean-Field Methods for Time-Dependent Quantum Dynamics of Many-Atom Systems, Electron–Ion Impact Energy Transfer in Nanoplasmas of Coulomb Exploding Clusters, Molecular Properties of Sandwiched Molecules Between Electrodes and Nanoparticles, Criterion for the Validity of D'Alembert's Equations of Motion, and A Time-Dependent Density Functional Theory Study of the Impact of Ligand Passivation on the Plasmonic Behavior of Ag Nanoclusters. - Presents reports on current work in molecular and atomic quantum mechanics - Contains work reported by many of the best scientists in the field - Dedicated to one of the great practitioners in the field, Mark A. Ratner

Diradicaloids

Diradicaloids
Author: Jishan Wu
Publisher: CRC Press
Total Pages: 638
Release: 2022-04-01
Genre: Science
ISBN: 1000565254

π-Conjugated molecules with an even number of π-electrons usually have a closed-shell ground state. However, recent studies have demonstrated that a certain type of molecules could show open-shell singlet ground state and display diradical-like (diradicaloid) behavior. Their electronic structure can be understood in terms of the “diradical character” and “aromaticity” concepts. They display very different electronic properties from traditional closed-shell π-conjugated molecules and could be used as next-generation molecular materials. This book provides a comprehensive review on the chemistry, physics, and material applications of open-shell singlet diradicaloids. Particularly, it elaborates the fundamental structure–diradical character–electronic property relationships both theoretically and experimentally. The book has been written by leading scientists in the field from Japan, Germany, Spain, Italy, China, and Singapore.

Graphene Science Handbook

Graphene Science Handbook
Author: Mahmood Aliofkhazraei
Publisher: CRC Press
Total Pages: 719
Release: 2016-04-27
Genre: Science
ISBN: 1466591323

Discover the Unique Electron Transport Properties of GrapheneThe Graphene Science Handbook is a six-volume set that describes graphene's special structural, electrical, and chemical properties. The book considers how these properties can be used in different applications (including the development of batteries, fuel cells, photovoltaic cells, and s

Physical Organic Chemistry of Quinodimethanes

Physical Organic Chemistry of Quinodimethanes
Author: Yoshito Tobe
Publisher: Springer
Total Pages: 283
Release: 2018-07-03
Genre: Science
ISBN: 3319933027

The series Topics in Current Chemistry Collections presents critical reviews from the journal Topics in Current Chemistry organized in topical volumes. The scope of coverage is all areas of chemical science including the interfaces with related disciplines such as biology, medicine and materials science. The goal of each thematic volume is to give the non-specialist reader, whether in academia or industry, a comprehensive insight into an area where new research is emerging which is of interest to a larger scientific audience. Each review within the volume critically surveys one aspect of that topic and places it within the context of the volume as a whole. The most significant developments of the last 5 to 10 years are presented using selected examples to illustrate the principles discussed. The coverage is not intended to be an exhaustive summary of the field or include large quantities of data, but should rather be conceptual, concentrating on the methodological thinking that will allow the non-specialist reader to understand the information presented. Contributions also offer an outlook on potential future developments in the field.

Theoretical and Computational Photochemistry

Theoretical and Computational Photochemistry
Author: García Iriepa Cristina
Publisher: Elsevier
Total Pages: 520
Release: 2023-04-21
Genre: Medical
ISBN: 0323972225

Theoretical and Computational Photochemistry: Fundamentals, Methods, Applications and Synergy with Experimental Approaches provides a comprehensive overview of photoactive systems and photochemical processes. After an introduction to photochemistry, the book discusses the key computational chemistry methods applied to the study of light-induced processes over the past decade, and further outlines recent research topics to which these methods have been applied. By discussing the synergy between experimental and computational data, the book highlights how theoretical studies could facilitate understanding experimental findings. This helpful guide is for both theoretical chemists and experimental photochemistry researchers interested in utilizing computational photochemistry methods for their own work. - Reviews the fundamentals of photochemistry, helping those new to the field in understanding key concepts - Provides detailed guidance and comparison of computational and theoretical methods, highlighting the suitability of each method for different case studies - Outlines current applications to encourage discussion of the synergy between experimental and computational data, and inspiring further application of these methods to other photochemical processes

N-Heterocyclic Carbenes

N-Heterocyclic Carbenes
Author: Silvia Diez-Gonzalez
Publisher: Royal Society of Chemistry
Total Pages: 637
Release: 2016-11-04
Genre: Science
ISBN: 1782626816

In less than 20 years N-heterocyclic carbenes (NHCs) have become well-established ancillary ligands for the preparation of transition metal-based catalysts. This is mainly due to the fact that NHCs tend to bind strongly to metal centres, avoiding the need of excess ligand in catalytic reactions. Also, NHC‒metal complexes are often insensitive to air and moisture, and have proven remarkably resistant to oxidation. This book showcases the wide variety of applications of NHCs in different chemistry fields beyond being simple phosphine mimics. This second edition has been updated throughout, and now includes a new chapter on NHC‒main group element complexes. It covers the synthesis of NHC ligands and their corresponding metal complexes, as well as their bonding and stereoelectronic properties and applications in catalysis. This is complemented by related topics such as organocatalysis and biologically active complexes. Written for organic and inorganic chemists, this book is ideal for postgraduates, researchers and industrialists.

Nonlinear Optics of Organic Molecules and Polymers

Nonlinear Optics of Organic Molecules and Polymers
Author: Hari Singh Nalwa
Publisher: CRC Press
Total Pages: 898
Release: 1996-12-20
Genre: Technology & Engineering
ISBN: 9780849389238

This book presents an excellent overview of the exciting new advances in nonlinear optical (NLO) materials and their applications in emerging photonics technologies. It is the first reference source available to cover every NLO material published through 1995! All theoretical approaches, measurement techniques, materials, technologies, and applications are covered. With more than 1,800 bibliographic citations, 324 figures, 218 tables, and 812 equations, this book is an invaluable reference source for graduate and undergraduate students, researchers, scientists and engineers working in academia and industries in chemistry, solid-state physics, materials science, optical and polymer engineering, and computational science.