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Vibrational Spectroscopic Map, Vibrational Spectroscopy, and Intermolecular Interaction
journal contribution
posted on 2020-06-29, 22:04 authored by Carlos
R. Baiz, Bartosz Błasiak, 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, Jonathan D. Hirst, 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. ZanniVibrational
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.
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all-encompassing theorymaterial systemsinterprotein contactstime-resolved vibrational spectrosc...nonlinear vibrational spectroscopic...repository Web siteVibrational Spectroscopystudy time-correlationsvibrational solvatochromismprotein structurevibrational frequenciesvibrational probeschemical analysesvibrational spectroscopic mapsvibrational frequency map approachvibrational spectroscopic mapIntermolecular Interaction Vibratio...vibrational solvatochromism theoryVibrational Spectroscopic Mapvibrational spectroscopyligand binding kinetics
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