Electronic Structure Calculations on Fullerenes and Their Derivatives

Electronic Structure Calculations on Fullerenes and Their Derivatives PDF

Author: Jerzy Cioslowski

Publisher: Oxford University Press, USA

Published: 1995

Total Pages: 310

ISBN-13:

DOWNLOAD EBOOK →

This book provides a comprehensive overview of the latest approaches to electronic structure calculations of fullerenes. Topics include C(60) and C(70) molecules, the medium-size fullerenes, large carbon clusters, hypothetical allotropic forms of carbon, small fullerenes, endohedral complexes, heterofullerenes, fullerene derivatives, and solid-state fullerenes. A summary of recent research breakthroughs and a discussion of potential future directions round out the book. Far-reaching and well-written, the book will be welcomed by students and researchers in chemistry and quantum physics.

Physics And Chemistry Of Fullerenes And Derivatives - Proceedings Of The International Winterschool On Electronic Properties Of Novel Materials

Physics And Chemistry Of Fullerenes And Derivatives - Proceedings Of The International Winterschool On Electronic Properties Of Novel Materials PDF

Author: Fink Jorg

Publisher: World Scientific

Published: 1995-06-30

Total Pages: 608

ISBN-13: 9814548774

DOWNLOAD EBOOK →

The year 1995 witnessed the tenth anniversary of the International Winterschools in Kirchberg, Tyrol/Austria. These schools are devoted to the Electronic Properties of Novel Materials, having started with coverage of research on conducting polymers and high temperature superconductors to presently focusing on Fullerene, the newly discovered third allotrope of carbon.This year's proceedings present about ten tutorial and review papers on physics, chemistry, and material science of Fullerene, Fullerene derivatives and nanotubes, as well as bout a hundred research contributions on the latest development in this field including a summary on the assessment of the applications potential of the materials and phenomena which have already evolved from the activities in the past couple of years.

Radical Reactions of Fullerenes and their Derivatives

Radical Reactions of Fullerenes and their Derivatives PDF

Author: B.L. Tumanskii

Publisher: Springer Science & Business Media

Published: 2006-04-11

Total Pages: 204

ISBN-13: 0306476347

DOWNLOAD EBOOK →

The discovery of fullerenes, species belonging to the electronodeficient polyalkenes with weakly conjugated double bonds, has opened novel opportunities for the radical chemistry. Pioneering study in this field was performed by P. J. Krusic, E. Wasserman, P. N. Keizer, J. R. Morton, and K. F. Preston (Science, 1991, 254, 1184). The fullerenyl radical adducts formed via addition of atoms or free radicals to fullerenes have no analogs in organic chemistry. In fact, radicals in which the unpaired electrons are delocalized over the surface of a sphere or ellipsoid have never been studied before. The unusual character of the fullerenyl radicals is also due to the fact that they occupy a sort of intermediate position between the planar and tetrahedral radicals. Thus, the elucidation of the characteristic features of fullerenyl radicals and their reactivity by EPR spectroscopy, and the comparison of the results with those of quantum-chemical studies are of fundamental importance. Isolation of the products from homolytic reactions of fullerenes in bulk amounts opens the door to large-scale preparation of new organic and organoelement derivatives of including biologically active ones. Radical reactions of fullerenes find wide application in the synthesis of fullere- containing polymers with valuable photophysical characteristics. Ferromagnetism of the complex of with tetra(dimethylamino)ethylene found lends impetus to a search of novel methods for preparation of biradicals one unpaired electron of those is located on the fullerene cage while the other retained by the addend.

Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy

Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy PDF

Author: S. Langhoff

Publisher: Springer Science & Business Media

Published: 2012-12-06

Total Pages: 451

ISBN-13: 9401101930

DOWNLOAD EBOOK →

The principal focus of this volume is to illustrate the level of accuracy currently achievable by ab initio quantum chemical calculations. While new developments in theory are discussed to some extent, the major emphasis is on a comparison of calculated properties with experiment. This focus is similar to the one taken in a book, Comparison of Ab Initio Quantum Chemistry with Experiment for Small Molecules, edited by Rodney Bartlett (Reidel, 1984). However, the phenomenal improvement in both theoretical methods and computer architecture have made it possible to obtain accurate results for rather large molecular systems. This is perhaps best illustrated in this volume by the chapter entitled `Spectroscopy of Large Organic Molecules' by Bjorn Roos and coworkers. For example, the electronic spectra of the nucleic acid base monomer structures shown on the front cover have been obtained using a fully correlated ab initio study. For researchers, teachers and students in chemistry and physics.

Quantum-chemical studies on Porphyrins, Fullerenes and Carbon Nanostructures

Quantum-chemical studies on Porphyrins, Fullerenes and Carbon Nanostructures PDF

Author: Oleksandr Loboda

Publisher: Springer Science & Business Media

Published: 2012-09-18

Total Pages: 161

ISBN-13: 3642318452

DOWNLOAD EBOOK →

This book presents theoretical studies of electronic structure, optical and spectroscopic properties of a number of compounds such as porphyrins, fullerenes and heteroatomic single-wall nanotubes. The book presents new, faster calculation methods for application in quantum-chemical theory of electronic structures. It addresses issues of practical importance such as the development of materials for photosensitizers, organic LEDs and solar cells.

Buckminsterfullerenes

Buckminsterfullerenes PDF

Author: W. Edward Billups

Publisher: John Wiley & Sons

Published: 1996-12-17

Total Pages: 372

ISBN-13: 9780471188452

DOWNLOAD EBOOK →

The world's leading experts contribute their expertise to this forthcoming book which presents the most current and comprehensive research on spheroidal carbon clusters (fullerenes) as well as discussing current problems and possible directions in future research.

Endohedral Fullerenes: From Fundamentals To Applications

Endohedral Fullerenes: From Fundamentals To Applications PDF

Author: Shangfeng Yang

Publisher: World Scientific

Published: 2014-04-01

Total Pages: 447

ISBN-13: 9814489859

DOWNLOAD EBOOK →

Endohedral fullerenes represent a novel family of carbon nanostructures, which are characterized by a robust fullerene cage with atoms, ions, or clusters trapped in its interior. Since the first separation of the endohedral metallofullerene La@C82 in 1991, a large variety of endohedral structures have been isolated and their endohedral nature has been proved by experimental studies. Within the past two decades, the world of endohedral fullerenes was significantly enlarged by the clusterfullerenes and the new carbon cages including non-IPR (IPR=isolated pentagon rule) structures. Resulting from the charge transfer from the encaged species to the fullerene cage, endohedral fullerenes hold a lot of fascinating properties inaccessible by the empty fullerenes, and consequently promise potential applications in biomedicine, molecular electronics and photonics etc.The book provides a comprehensive overview of endohedral fullerenes focused on the new advances in the past decade, including its fundamentals (structures), synthesis, isolation, characterization, properties, functionalization as well as the applications, thus representing the most updated and broad review of this exciting field.

Weakly Interacting Molecular Pairs: Unconventional Absorbers of Radiation in the Atmosphere

Weakly Interacting Molecular Pairs: Unconventional Absorbers of Radiation in the Atmosphere PDF

Author: Claude Camy-Peyret

Publisher: Springer Science & Business Media

Published: 2012-12-06

Total Pages: 287

ISBN-13: 9401000255

DOWNLOAD EBOOK →

The Advanced Research Workshop entitled “Weakly Interacting Molecular Pairs: Unconventional Absorbers of Radiation in the At- sphere” was held in Abbaye de Fontevraud, France, from April 29 to May 3, 2002. The meeting involved 40 researchers from 14 countries. The goal of this meeting was to address a problem that the scienti?c community is aware of for many years. Up now, however, the so- tion for this problem is far from satisfactory. Pair e?ects are called unconventional in the title of this meeting. In speci?c spectral domains and/or geophysical conditions they are recognized to play a dominant role in the absorption/emission properties of the atmosphere. Water vapor continuum absorption is among the most prominent examples. Permanently improving accuracy of both laboratory studies and ?eld observations requires better knowledge of the spectroscopic features - tributable to molecular pairs which may form at equilibrium. The Workshop was targeted both to clarify the pending questions and, as far as feasible, to trace the path to possible answers since the underlying phenomena are yet incompletely understood and since a reliable theory is often not available. On the other hand, the lack of precise laboratory data on bimolecular absorption is often precluding the construction of reliable theoretical models. Ideally, the knowledge accumulated in the course of laboratory studies should correlate with the practical demands from those who are carrying out atmospheric ?eld measurements and space observations.

Lanterna Rally - Theme by Grace Themes