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Author: Nurettin Demirdöven
Publisher:
ISBN:
Category :
Languages : en
Pages : 257
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Book Description
This thesis provides an introduction to experimental techniques used in two-dimensional (2D) infrared (IR) spectroscopy, outlines how third-order nonlinear response of a multi-level vibrational system is calculated, and provides a detailed methodology of line shape analysis in 2D spectroscopy. Specific emphasis is given to inherent sensitivity of 2D spectroscopy to correlated spectral broadening. The signatures of highly correlated transition energy fluctuations in a model system of two strongly coupled carbonyl stretching vibrations are reflected by the elongation of the cross peaks along the diagonal of the 2D spectrum. The dynamics of this correlation is monitored by the changes in the 2D line shapes and successfully modeled using a correlated spectral diffusion model. The sensitivity of 2D IR spectroscopy to interactions between multiple vibrational coordinates is also explored in conformationally complex polypeptides and proteins with well-defined secondary structures. 2D IR spectroscopy of [beta]-hairpins and globular proteins with antiparallel (AP) [beta]-sheet domains is studied to identify 2D markers of AP [beta]-sheet conformation. The experiments on [beta]-hairpins and proteins with varying percentage of [beta]-sheet character showed that the formation of cross peaks between the two characteristic vibrational modes of AP [beta]-sheets is a marker of AP [beta]-sheet secondary structure. The intensity, location and line shapes of the cross peaks are qualitatively related to the size, geometry and the conformational variations in the AP [beta]-sheet structure.
Author: Nurettin Demirdöven
Publisher:
ISBN:
Category :
Languages : en
Pages : 257
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Book Description
This thesis provides an introduction to experimental techniques used in two-dimensional (2D) infrared (IR) spectroscopy, outlines how third-order nonlinear response of a multi-level vibrational system is calculated, and provides a detailed methodology of line shape analysis in 2D spectroscopy. Specific emphasis is given to inherent sensitivity of 2D spectroscopy to correlated spectral broadening. The signatures of highly correlated transition energy fluctuations in a model system of two strongly coupled carbonyl stretching vibrations are reflected by the elongation of the cross peaks along the diagonal of the 2D spectrum. The dynamics of this correlation is monitored by the changes in the 2D line shapes and successfully modeled using a correlated spectral diffusion model. The sensitivity of 2D IR spectroscopy to interactions between multiple vibrational coordinates is also explored in conformationally complex polypeptides and proteins with well-defined secondary structures. 2D IR spectroscopy of [beta]-hairpins and globular proteins with antiparallel (AP) [beta]-sheet domains is studied to identify 2D markers of AP [beta]-sheet conformation. The experiments on [beta]-hairpins and proteins with varying percentage of [beta]-sheet character showed that the formation of cross peaks between the two characteristic vibrational modes of AP [beta]-sheets is a marker of AP [beta]-sheet secondary structure. The intensity, location and line shapes of the cross peaks are qualitatively related to the size, geometry and the conformational variations in the AP [beta]-sheet structure.
Author: Peter Hamm
Publisher: Cambridge University Press
ISBN: 1139497073
Category : Science
Languages : en
Pages : 297
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Book Description
2D infrared (IR) spectroscopy is a cutting-edge technique, with applications in subjects as diverse as the energy sciences, biophysics and physical chemistry. This book introduces the essential concepts of 2D IR spectroscopy step-by-step to build an intuitive and in-depth understanding of the method. This unique book introduces the mathematical formalism in a simple manner, examines the design considerations for implementing the methods in the laboratory, and contains working computer code to simulate 2D IR spectra and exercises to illustrate involved concepts. Readers will learn how to accurately interpret 2D IR spectra, design their own spectrometer and invent their own pulse sequences. It is an excellent starting point for graduate students and researchers new to this exciting field. Computer codes and answers to the exercises can be downloaded from the authors' website, available at www.cambridge.org/9781107000056.
Author:
Publisher:
ISBN:
Category :
Languages : en
Pages :
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Book Description
PhD.
Author: Munira Khalil
Publisher:
ISBN:
Category :
Languages : en
Pages : 346
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Book Description
(Cont.) rephasing spectra. The data is modeled by using Redfield theory to account for coherence transfer, vibrational dephasing and population relaxation in a multilevel vibrational system. Building on the studies of the RDC model system, 2D IR spectroscopy is used to study the thermal denaturation of RNase A by characterizing the temperature-dependent Amide I band. A nonlinear IR probe is used to study the early events in the laser temperature-jump initiated denaturation of RNase A.
Author: Minhaeng Cho
Publisher: Springer
ISBN: 9811397538
Category : Science
Languages : en
Pages : 404
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Book Description
This book will fulfill the needs of time-domain spectroscopists who wish to deepen their understanding of both the theoretical and experimental features of this cutting-edge spectroscopy technique. Coherent Multidimensional Spectroscopy (CMDS) is a state-of-the-art technique with applications in a variety of subjects like chemistry, molecular physics, biochemistry, biophysics, and material science. Due to dramatic advancements of ultrafast laser technologies, diverse multidimensional spectroscopic methods utilizing combinations of THz, IR, visible, UV, and X-ray radiation sources have been developed and used to study real time dynamics of small molecules in solutions, proteins and nucleic acids in condensed phases and membranes, single and multiple excitons in functional materials like semiconductors, quantum dots, and solar cells, photo-excited states in light-harvesting complexes, ions in battery electrolytes, electronic and conformational changes in charge or proton transfer systems, and excess electrons and protons in water and biological systems.
Author: Minhaeng Cho
Publisher: CRC Press
ISBN: 1420084305
Category : Medical
Languages : en
Pages : 396
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Book Description
Two-Dimensional Optical Spectroscopy discusses the principles and applications of newly emerging two-dimensional vibrational and optical spectroscopy techniques. It provides a detailed account of basic theory required for an understanding of two-dimensional vibrational and electronic spectroscopy. It also bridges the gap between the formal developm
Author: Michael D. Fayer
Publisher: CRC Press
ISBN: 1466510137
Category : Science
Languages : en
Pages : 491
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Book Description
The advent of laser-based sources of ultrafast infrared pulses has extended the study of very fast molecular dynamics to the observation of processes manifested through their effects on the vibrations of molecules. In addition, non-linear infrared spectroscopic techniques make it possible to examine intra- and intermolecular interactions and how such interactions evolve on very fast time scales, but also in some instances on very slow time scales. Ultrafast Infrared Vibrational Spectroscopy is an advanced overview of the field of ultrafast infrared vibrational spectroscopy based on the scientific research of the leading figures in the field. The book discusses experimental and theoretical topics reflecting the latest accomplishments and understanding of ultrafast infrared vibrational spectroscopy. Each chapter provides background, details of methods, and explication of a topic of current research interest. Experimental and theoretical studies cover topics as diverse as the dynamics of water and the dynamics and structure of biological molecules. Methods covered include vibrational echo chemical exchange spectroscopy, IR-Raman spectroscopy, time resolved sum frequency generation, and 2D IR spectroscopy. Edited by a recognized leader in the field and with contributions from top researchers, including experimentalists and theoreticians, this book presents the latest research methods and results. It will serve as an excellent resource for those new to the field, experts in the field, and individuals who want to gain an understanding of particular methods and research topics.
Author: Alexander Paarmann
Publisher:
ISBN: 9780494676752
Category :
Languages : en
Pages : 0
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Book Description
The structure and structural dynamics of hydrogen bonded liquids were studied experimentally and theoretically with coherent two-dimensional infrared (2DIR) spectroscopy. The resonant intermolecular interactions within the fully resonant hydrogen bond networks give access to spatial correlations in the dynamics of the liquid structures. New experimental and theoretical tools were developed that significantly reduced the technical challenges of these studies. A nanofluidic flow device was designed and manufactured providing sub-micron thin, actively stabilized liquid sample layers between similarly thin windows. A simulation protocol for nonlinear vibrational response calculations of disordered fluctuating vibrational excitons was developed that allowed for the first treatment of resonant intermolecular interactions in the 2DIR response of liquid water. The 2DIR spectrum of the O-H stretching vibration of pure liquid water was studied experimentally at different temperatures. At ambient conditions the loss of frequency correlations is extremely fast, and is attributed to very efficient modulations of the two-dimensional O-H stretching vibrational potential through librational motions in the hydrogen bond network. At temperatures near freezing, the librational motions are significantly reduced leading to a pronounced slowing down of spectral diffusion dynamics. Comparison with energy transfer time scales revealed the first direct proof of delocalization of the vibrational excitations. This work establishes a fundamentally new view of vibrations in liquid water by providing a spatial length scale of correlated hydrogen-bond motions. The linear and 2DIR response of the amide I mode in neat liquid formamide was found to be dominated by excitonic effects due to largely delocalized vibrational excitations. The spectral response and dynamics are very sensitive to the excitonic mode structure and infrared activity distributions, leading to a pronounced asymmetry of linear and 2DIR line shapes. This was attributed to structurally different species in the liquid characterized by their degree of medium range structural order. The response is dominated by energy transfer effects, sensitive to time-averaged medium range structural order, while being essentially insensitive to structural dynamics. This work is the first to recognize the importance of energy transfer contributions to the 2DIR response in a liquid, and provides additional proof of the well-structured character of liquid formamide.
Author: Isao Noda
Publisher: John Wiley & Sons
ISBN: 0470012390
Category : Science
Languages : en
Pages : 310
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Book Description
A valuable tool for individuals using correlation spectroscopy and those that want to start using this technique. Noda is known as the founder of this technique, and together with Ozaki, they are the two biggest names in the area First book on 2D vibrational and optical spectroscopy - single source of information, pulling together literature papers and reveiws Growing number of applications of this methodology - book now needed for people thinking of using this technique Limitations and benefits discussed and comparisons made with 2D NMR Discusses 20 optical and vibrational spectroscopy (IR, Raman, UV, Visible)
Author: David B. Strasfeld
Publisher:
ISBN:
Category :
Languages : en
Pages : 209
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Book Description
