Download or read book Spectroscopic and Theoretical Investigations of Molecular Structures written by Virginia Caroline Thomas and published by . This book was released on 1963 with total page 118 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Investigation of Molecular Structure written by Bruce Charles Gilbert and published by . This book was released on 1984 with total page 164 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Band Spectra and Molecular Structure written by Ralph Kronig and published by CUP Archive. This book was released on with total page 208 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Molecular Structures and Vibrations written by Sven Josef Cyvin and published by . This book was released on 1972 with total page 544 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Structures and Conformations of Non Rigid Molecules written by J. Laane and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 640 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Download or read book Band Spectra and Molecular Structure written by R. De L. Kronig and published by Cambridge University Press. This book was released on 2011-06-16 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: This 1930 book is a fascinating attempt to obtain a fuller understanding of molecular structure from spectral evidence. The investigation in particular throws lights on the macroscopic properties of molecular gases and the theory of chemical binding.
Download or read book Molecular Spectroscopy Experiment and Theory written by Andrzej Koleżyński and published by Springer. This book was released on 2018-10-10 with total page 529 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book reviews various aspects of molecular spectroscopy and its application in materials science, chemistry, physics, medicine, the arts and the earth sciences. Written by an international group of recognized experts, it examines how complementary applications of diverse spectroscopic methods can be used to study the structure and properties of different materials. The chapters cover the whole spectrum of topics related to theoretical and computational methods, as well as the practical application of spectroscopic techniques to study the structure and dynamics of molecular systems, solid-state crystalline and amorphous materials, surfaces and interfaces, and biological systems. As such, the book offers an invaluable resource for all researchers and postgraduate students interested in the latest developments in the theory, experimentation, measurement and application of various advanced spectroscopic methods for the study of materials.
Download or read book Theoretical Investigations on the Spectroscopy of Molecular Aggregates written by Joachim Seibt and published by . This book was released on 2009 with total page 150 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book The Electronic Structure of Organic Molecular Materials written by and published by . This book was released on 2014 with total page 45 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Molybdenum and Tungsten Enzymes written by Russ Hille and published by Royal Society of Chemistry. This book was released on 2016-09-30 with total page 340 pages. Available in PDF, EPUB and Kindle. Book excerpt: There has been enormous progress in our understanding of molybdenum and tungsten enzymes and relevant inorganic complexes of molybdenum and tungsten over the past twenty years. This set of three books provides a timely and comprehensive overview of the field and documents the latest research. Building on the first and second volumes that focussed on biochemistry and bioinorganic chemistry aspects, the third volume focusses on spectroscopic and computational methods that have been applied to both enzymes and model compounds. A particular emphasis is placed on how these important studies have been used to reveal critical components of enzyme mechanisms.This text will be a valuable reference to workers both inside and outside the field, including graduate students and young investigators interested in developing new research programs in this area.
Download or read book Spectroscopic and Theoretical Investigations of Iron Active Sites Electronic Structure Contributions to Electron Transfer Reactivity written by Pierre Kennepohl and published by . This book was released on 2002 with total page 196 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book A Spectroscopic and Theoretical Investigation of Molecular Machine Components written by Johnny Mark Skelton and published by . This book was released on 2006 with total page 412 pages. Available in PDF, EPUB and Kindle. Book excerpt: Spectroscopic techniques and computational methods are used to investigate the vibrational motions of the commo-bis-7,8-dicarbollide nickel (III) and commo-bis-7,8-dicarbollide nickel (IV) metallacarboranes. The commo-bis-7,8-dicarbollide nickel (IV) species exhibits two large amplitude modes, a torsional or twist motion, and a ligand-metal-ligand stretch. This species also has a large energy gap between the electronic absorption band and the low temperature emission band. Theoretical computations of total energies of the ground and excited states as a function of rotational angle provide an explanation of this phenomenon. Computation of electron density contour plots of the HOMO/LUMO frontier orbitals provide an explanation of driving forces for the two large amplitude motions. The commo-bis-7,8-dicarbollide nickel (IV) species exhibits a resonance de-enhancement effect and computational work provides a model of the Raman profile that accommodates this loss of intensity. The commo-bis-7,8-dicarbollide nickel (IV) species with a variety of substituent group/substitution site configurations was investigated in terms of the large amplitude torsional motion. The presence of this mode depends on the substitution site and does not appear to depend on the substituent group. Spectroscopic techniques and theoretical methods were used to investigate the vibrational modes of the 1,5-dioxynaphthalene and cyclobis(paraquat- p-phenylene) cyclophane charge transfer complex. Raman spectra show that certain modes in the charge transfer complex undergo large intensity enhancements, under resonance conditions, as compared to spectra of the individual components. The resonance Raman spectrum of the charge transfer complex reveals one mode not found in the individual components. The 1,5-dioxynaphthalene and cyclobis(paraquat-p-phenylene) cyclophane moieties are two components of a five component (pentad) supramolecular machine. A linear "shuttle" motion of the cyclophane from a tetrathiafulvalene (TTF) recognition site to a 1,5-dioxynaphthalene (Np) recognition site is driven by photons harvested by a prophyrin-C60 dyad. The appearance of a transient electronic absorption band at 527 nm would provide evidence of the formation of the charge transfer complex and, therefore, movement of the cyclophane from the TTF moiety to the Np moiety.
Download or read book Molecular Spectroscopy 2 Volume Set written by Yukihiro Ozaki and published by John Wiley & Sons. This book was released on 2019-09-03 with total page 636 pages. Available in PDF, EPUB and Kindle. Book excerpt: Uniquely creates a strong bridge between molecular spectroscopy and quantum chemistry This two-volume book consists of many reviews reporting new applications of quantum chemistry to molecular spectroscopy (Raman, infrared, near-infrared, terahertz, far-ultraviolet, etc.). It contains brief introductions to quantum chemistry for spectroscopists, and to the recent progress on molecular spectroscopy for quantum chemists. Molecular Spectroscopy: A Quantum Chemistry Approach examines the recent progress made in the field of molecular spectroscopy; the state of the art of quantum chemistry for molecular spectroscopy; and more. It offers multiple chapters covering the application of quantum chemistry to: visible absorption and fluorescence, Raman spectroscopy, infrared spectroscopy, near-infrared spectroscopy, terahertz spectroscopy, and far-ultraviolet spectroscopy. It presents readers with hydrogen bonding studies by vibrational spectroscopy and quantum chemistry, as well as vibrational spectroscopy and quantum chemistry studies on both biological systems and nano science. The book also looks at vibrational anharmonicity and overtones, and nonlinear and time-resolved spectroscopy. -Comprehensively covers existing and recent applications of quantum chemistry to molecular spectroscopy -Introduces the quantum chemistry for the field of spectroscopy and the advancements being made on molecular spectroscopy for quantum chemistry -Edited by world leading experts who have long standing, extensive experience and international standing in the field Molecular Spectroscopy: A Quantum Chemistry Approach is an ideal book for analytical chemists, theoretical chemists, chemists, biochemists, materials scientists, biologists, and physicists interested in the subject.
Download or read book Band Spectra and Molecular Structure written by Ralph de Laer Kronig and published by . This book was released on 2003-03 with total page 163 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Beyond the Molecular Frontier written by National Research Council and published by National Academies Press. This book was released on 2003-03-19 with total page 238 pages. Available in PDF, EPUB and Kindle. Book excerpt: Chemistry and chemical engineering have changed significantly in the last decade. They have broadened their scopeâ€"into biology, nanotechnology, materials science, computation, and advanced methods of process systems engineering and controlâ€"so much that the programs in most chemistry and chemical engineering departments now barely resemble the classical notion of chemistry. Beyond the Molecular Frontier brings together research, discovery, and invention across the entire spectrum of the chemical sciencesâ€"from fundamental, molecular-level chemistry to large-scale chemical processing technology. This reflects the way the field has evolved, the synergy at universities between research and education in chemistry and chemical engineering, and the way chemists and chemical engineers work together in industry. The astonishing developments in science and engineering during the 20th century have made it possible to dream of new goals that might previously have been considered unthinkable. This book identifies the key opportunities and challenges for the chemical sciences, from basic research to societal needs and from terrorism defense to environmental protection, and it looks at the ways in which chemists and chemical engineers can work together to contribute to an improved future.
Download or read book Sulphone Molecular Structures written by Istvan Hargittai and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 182 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Download or read book An Investigation of Molecular Structure written by B.G. Gilbert and published by . This book was released on 1975 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
