Carlos R. Baiz
Vibrational Spectroscopic Map, Vibrational Spectroscopy, and Intermolecular Interaction
Baiz, Carlos R.; B?asiak, Bartosz; Bredenbeck, Jens; Cho, Minhaeng; Choi, Jun Ho; Corcelli, Steven A.; Dijkstra, Arend G.; Feng, Chi Jui; Garrett-Roe, Sean; Ge, Nien Hui; Hanson-Heine, Magnus W. D.; Hirst, Jonathan D.; Jansen, Thomas L. C.; Kwac, Kijeong; Kubarych, Kevin J.; Londergan, Casey H.; Maekawa, Hiroaki; Reppert, Mike; Saito, Shinji; Roy, Santanu; Skinner, James L.; Stock, Gerhard; Straub, John E.; Thielges, Megan C.; Tominaga, Keisuke; Tokmakoff, Andrei; Torii, Hajime; Wang, Lu; Webb, Lauren J.; Zanni, Martin T.
Authors
Bartosz B?asiak
Jens Bredenbeck
Minhaeng Cho
Jun Ho Choi
Steven A. Corcelli
Arend G. Dijkstra
Chi Jui Feng
Sean Garrett-Roe
Nien Hui Ge
Magnus W. D. Hanson-Heine
Professor JONATHAN HIRST JONATHAN.HIRST@NOTTINGHAM.AC.UK
Professor of Computational Chemistry
Thomas L. C. Jansen
Kijeong Kwac
Kevin J. Kubarych
Casey H. Londergan
Hiroaki Maekawa
Mike Reppert
Shinji Saito
Santanu Roy
James L. Skinner
Gerhard Stock
John E. Straub
Megan C. Thielges
Keisuke Tominaga
Andrei Tokmakoff
Hajime Torii
Lu Wang
Lauren J. Webb
Martin T. Zanni
Abstract
© 2020 American Chemical Society. Vibrational spectroscopy is an essential tool in chemical analyses, biological assays, and studies of functional materials. Over the past decade, various coherent nonlinear vibrational spectroscopic techniques have been developed and enabled researchers to study time-correlations of the fluctuating frequencies that are directly related to solute-solvent dynamics, dynamical changes in molecular conformations and local electrostatic environments, chemical and biochemical reactions, protein structural dynamics and functions, characteristic processes of functional materials, and so on. In order to gain incisive and quantitative information on the local electrostatic environment, molecular conformation, protein structure and interprotein contacts, ligand binding kinetics, and electric and optical properties of functional materials, a variety of vibrational probes have been developed and site-specifically incorporated into molecular, biological, and material systems for time-resolved vibrational spectroscopic investigation. However, still, an all-encompassing theory that describes the vibrational solvatochromism, electrochromism, and dynamic fluctuation of vibrational frequencies has not been completely established mainly due to the intrinsic complexity of intermolecular interactions in condensed phases. In particular, the amount of data obtained from the linear and nonlinear vibrational spectroscopic experiments has been rapidly increasing, but the lack of a quantitative method to interpret these measurements has been one major obstacle in broadening the applications of these methods. Among various theoretical models, one of the most successful approaches is a semiempirical model generally referred to as the vibrational spectroscopic map that is based on a rigorous theory of intermolecular interactions. Recently, genetic algorithm, neural network, and machine learning approaches have been applied to the development of vibrational solvatochromism theory. In this review, we provide comprehensive descriptions of the theoretical foundation and various examples showing its extraordinary successes in the interpretations of experimental observations. In addition, a brief introduction to a newly created repository Web site (http://frequencymap.org) for vibrational spectroscopic maps is presented. We anticipate that a combination of the vibrational frequency map approach and state-of-the-art multidimensional vibrational spectroscopy will be one of the most fruitful ways to study the structure and dynamics of chemical, biological, and functional molecular systems in the future.
Citation
Baiz, C. R., Błasiak, B., Bredenbeck, J., Cho, M., Choi, J. H., Corcelli, S. A., …Zanni, M. T. (2020). Vibrational Spectroscopic Map, Vibrational Spectroscopy, and Intermolecular Interaction. Chemical Reviews, 120(15), 7152–7218. https://doi.org/10.1021/acs.chemrev.9b00813
Journal Article Type | Article |
---|---|
Acceptance Date | Jun 24, 2020 |
Online Publication Date | Jun 29, 2020 |
Publication Date | Aug 12, 2020 |
Deposit Date | Jul 2, 2020 |
Publicly Available Date | Jun 30, 2021 |
Journal | Chemical Reviews |
Print ISSN | 0009-2665 |
Electronic ISSN | 1520-6890 |
Publisher | American Chemical Society |
Peer Reviewed | Peer Reviewed |
Volume | 120 |
Issue | 15 |
Pages | 7152–7218 |
DOI | https://doi.org/10.1021/acs.chemrev.9b00813 |
Public URL | https://nottingham-repository.worktribe.com/output/4744462 |
Publisher URL | https://pubs.acs.org/doi/10.1021/acs.chemrev.9b00813# |
Additional Information | This document is the Accepted Manuscript version of a Published Work that appeared in final form in Chemical Reviews, copyright© American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://pubs.acs.org/doi/10.1021/acs.chemrev.9b00813# |
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